Gaussian 16 GINC-CIBELES2-040 LAMSABHI Optimization 9Agua-BF3 CONF31 gas EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3842,-2.136,-.7226;-.6532,-3.1951,-1.5293;-1.3118,-2.0291,.3151;.9257,-2.2449,-.1888;-.4352,-.8451,-1.5095;-1.1906,-.1332,-1.3043;.4213,-.3513,-1.679;-2.4937,1.8799,2.2241;2.3419,.6622,1.0902;2.4534,-1.4385,2.4339;1.5959,.7239,-1.8615;1.9904,.971,-.9719;-2.0486,.9649,-1.049;-1.5812,1.7652,-1.3916;2.3202,.4761,-2.4398;-2.1152,1.1065,-.0892;2.4415,1.4152,.4844;1.8007,2.085,.7819;-1.7271,1.5849,1.7281;-1.4095,.7383,2.1646;1.8157,-.9152,1.9436;1.5461,-1.4582,1.1773;-.3901,2.9763,-1.7484;-.1043,3.2713,-.8713;.3444,2.4428,-2.077;-.8923,-.6381,2.7505;.0762,-.6855,2.682;-1.1991,-1.2933,2.1093;.3305,3.1642,1.0564;.3968,3.9473,1.6052;-.4392,2.6439,1.3831; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212027/Gau-31721.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212027/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF31/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF31 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 3 4 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 18 19 19 20 21 21 23 23 24 26 26 29 29 2 3 4 5 28 22 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 29 20 31 26 22 27 24 25 29 27 28 30 31 1.3583 1.396 1.4186 1.5127 1.9425 1.6941 1.0581 1.0031 1.4168 1.6028 0.9595 0.9716 0.9596 1.0041 0.9594 1.5879 0.988 0.9725 1.7357 1.9189 0.9735 1.8443 1.0041 1.7026 1.5828 0.9771 1.9037 0.9685 0.9655 1.979 0.972 0.9668 0.9586 0.9849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 4 1 1 1 1 6 7 7 12 6 6 14 13 13 9 9 12 8 8 8 16 16 20 10 10 22 14 14 24 23 20 20 27 21 3 18 18 18 24 24 30 1 1 1 1 1 1 3 4 5 5 5 11 11 11 13 13 13 14 16 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 24 26 26 26 27 28 29 29 29 29 29 29 3 4 5 4 5 5 28 22 6 7 7 12 15 15 14 16 16 23 19 12 18 18 16 20 31 20 31 31 22 27 27 24 25 25 29 27 28 28 26 26 24 30 31 30 31 31 111.6898 110.2732 110.4726 109.8591 107.3934 107.0048 132.6142 127.2937 119.8302 118.633 108.1271 110.6182 116.6579 107.5198 106.1917 109.4023 104.8736 163.9513 163.169 109.0217 105.9762 106.6061 113.8642 106.6973 121.1894 105.3903 96.6677 111.9149 106.3199 118.3467 96.8389 103.2354 101.9187 104.5977 158.503 109.995 103.8919 103.678 160.6696 152.5926 93.5458 120.5388 111.3042 121.9115 100.3705 107.201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 11 17 19 4 19 5 5 11 17 19 4 19 6 7 12 18 20 22 31 6 7 12 18 20 22 31 13 11 17 29 26 21 29 13 11 17 29 26 21 29 9 8 1 3 5 8 4 9 8 1 3 5 8 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.0285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.1736 177.4706 169.6663 175.9772 172.8718 172.2466 173.5364 187.1208 186.7185 188.5855 180.3201 182.2966 174.7613 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 7 7 15 15 6 16 6 14 13 13 13 13 13 9 9 9 12 12 12 8 8 16 16 31 31 8 8 8 16 16 16 20 20 20 10 22 14 25 23 23 23 20 28 20 27 1 1 1 1 1 1 1 1 1 1 1 1 3 4 4 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 14 14 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 23 23 24 24 24 26 26 26 26 3 3 3 4 4 4 5 5 5 5 5 5 28 21 21 11 11 11 11 13 13 13 13 17 17 17 17 14 14 16 16 23 23 19 19 19 29 29 29 29 29 29 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 27 27 24 24 29 29 29 27 27 28 28 28 28 28 22 22 22 6 7 6 7 6 7 26 10 27 12 15 12 15 14 16 14 16 9 18 9 18 23 23 19 19 24 25 8 20 31 24 30 31 24 30 31 27 28 27 28 27 28 18 24 30 18 24 30 18 24 30 26 26 29 29 18 30 31 21 21 3 3 152.259 29.5661 -86.4732 -160.5435 -37.0175 79.2666 113.5279 -110.2791 -8.5012 127.6918 -126.4098 9.7832 37.9615 147.03 24.6964 -54.4617 71.6819 82.7413 -151.115 154.4217 43.3355 16.2763 -94.8098 31.1093 -81.677 -98.7222 148.4915 -47.3812 68.4061 73.7265 -39.8161 -56.7362 51.5798 147.1291 -96.2789 18.6774 -130.7461 98.9788 -29.7557 -17.994 -148.2691 82.9964 -146.0328 104.2813 92.9302 -16.7557 -9.818 -119.5039 156.5039 -107.7648 20.8149 -81.2025 14.5288 143.1085 26.9009 122.6322 -108.7881 -134.6227 -21.8997 32.6677 -73.6218 68.2901 -162.0429 -44.1305 -78.3608 32.2184 56.8056 -58.2004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 407 A 394 A 612 407 1096.7186656858 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.92D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 27 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00164 0.00292 0.00367 0.00506 0.00554 0.00658 0.00749 0.00927 0.00949 0.01059 0.01217 0.01463 0.01599 0.01926 0.02387 0.02466 0.02578 0.02832 0.03026 0.03232 0.03404 0.03476 0.03718 0.03989 0.04364 0.04708 0.04964 0.05048 0.05147 0.05462 0.05697 0.05953 0.06244 0.06668 0.06768 0.07038 0.07067 0.07337 0.07529 0.07617 0.08051 0.08384 0.08607 0.08990 0.09247 0.09627 0.09803 0.09991 0.10462 0.10558 0.10722 0.11089 0.11768 0.12010 0.12637 0.13282 0.13828 0.15526 0.16092 0.16483 0.18096 0.19578 0.20966 0.29428 0.38221 0.39592 0.41597 0.44107 0.45639 0.46738 0.47011 0.47849 0.49612 0.49813 0.52057 0.52228 0.52607 0.52691 0.53460 0.54131 0.55119 0.55570 0.55631 0.55765 0.64453 1.21974 -2.64897456e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.57384 2.65822 2.69846 2.87413 3.48616 3.24583 1.96699 1.88378 2.79469 3.13454 1.81882 1.84085 1.81886 1.89100 1.81859 3.09308 1.86460 1.84196 3.34944 3.58248 1.84268 3.51183 1.89476 3.31105 3.05834 1.85015 3.59643 1.83594 1.83458 3.70189 1.83996 1.83694 1.81814 1.86217 1.96750 1.93811 1.92418 1.91438 1.86326 1.85140 2.28064 2.29611 2.07185 2.02464 1.88556 1.88379 2.07193 1.87889 1.83069 1.98952 1.82930 2.83482 2.87117 1.98006 1.86518 1.92045 2.04395 1.86706 2.14686 1.76400 1.66512 1.93823 1.86542 2.13623 1.71250 1.80112 1.80606 1.83140 2.74951 2.02145 1.87613 1.81465 2.77143 2.78674 1.56833 2.10033 1.92275 2.15917 1.81326 1.86946 3.07126 2.94519 3.09035 3.01113 3.01324 2.90398 2.93253 2.97505 3.24096 3.32090 3.33146 3.15126 3.26648 3.05700 2.73808 0.56881 -1.42981 -2.62018 -0.43390 1.57231 2.11197 -1.87974 -0.03064 2.26083 -2.07144 0.22003 0.47402 2.46080 0.21724 -0.93633 1.24482 1.37774 -2.72429 2.64397 0.68455 0.31423 -1.64519 0.59835 -1.45210 -1.69574 2.53700 -0.78917 1.31158 1.24915 -0.74259 -1.09951 0.80585 2.69196 -1.57110 0.39618 -2.34565 1.69316 -0.54355 -0.24340 -2.48778 1.55870 -2.44355 1.85116 1.70712 -0.28136 -0.00946 -1.99794 2.67707 -1.99946 0.33839 -1.39369 0.21297 2.55083 0.39280 1.99945 -1.94588 -2.40460 -0.38054 0.43062 -1.45570 1.29765 -2.76422 -0.63554 -1.53206 0.52184 1.15326 -0.99873 0.00003 -0.00005 -0.00002 0.00005 -0.00002 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00003 -0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00000 -0.00001 -0.00004 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00002 0.00002 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 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0.00003 0.00052 -0.00028 -0.00016 0.00023 0.00035 0.00020 0.00004 -0.00038 -0.00053 -0.00001 0.00006 -0.00012 -0.00005 -0.00002 0.00017 -0.00095 -0.00137 0.00019 0.00030 0.00098 0.00111 0.00092 -0.00034 -0.00058 -0.00099 -0.00006 -0.00030 -0.00072 0.00082 0.00047 0.00068 0.00033 0.00106 0.00071 0.00003 0.00011 -0.00028 0.00027 0.00035 -0.00004 0.00003 0.00011 -0.00028 -0.00031 -0.00040 0.00110 0.00110 -0.00111 -0.00062 -0.00135 -0.00027 0.00027 -0.00104 -0.00141 2.57381 2.65811 2.69842 2.87405 3.48562 3.24562 1.96707 1.88379 2.79422 3.13440 1.81878 1.84081 1.81884 1.89097 1.81857 3.09307 1.86457 1.84194 3.34951 3.58293 1.84266 3.51158 1.89468 3.31065 3.05847 1.85012 3.59691 1.83595 1.83452 3.70134 1.83993 1.83695 1.81812 1.86219 1.96752 1.93803 1.92419 1.91440 1.86323 1.85145 2.27979 2.29667 2.07219 2.02477 1.88551 1.88383 2.07205 1.87886 1.83108 1.98958 1.82917 2.83456 2.87088 1.98031 1.86514 1.92026 2.04409 1.86723 2.14699 1.76378 1.66488 1.93815 1.86543 2.13594 1.71254 1.80113 1.80602 1.83151 2.74960 2.02159 1.87649 1.81469 2.77096 2.78752 1.56840 2.10067 1.92301 2.15917 1.81258 1.86939 3.07144 2.94498 3.09013 3.01137 3.01324 2.90359 2.93283 2.97508 3.24099 3.32089 3.33118 3.15115 3.26609 3.05775 2.73840 0.56920 -1.42948 -2.62106 -0.43479 1.57143 2.11222 -1.87902 -0.03040 2.26154 -2.07124 0.22070 0.47500 2.46083 0.21776 -0.93661 1.24466 1.37797 -2.72394 2.64417 0.68459 0.31385 -1.64573 0.59834 -1.45204 -1.69586 2.53695 -0.78919 1.31175 1.24820 -0.74396 -1.09931 0.80615 2.69294 -1.57000 0.39710 -2.34599 1.69258 -0.54455 -0.24346 -2.48808 1.55798 -2.44273 1.85163 1.70780 -0.28103 -0.00840 -1.99723 2.67710 -1.99935 0.33812 -1.39342 0.21332 2.55079 0.39282 1.99956 -1.94616 -2.40491 -0.38094 0.43172 -1.45460 1.29653 -2.76484 -0.63688 -1.53232 0.52211 1.15221 -1.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000012 0.001252 0.000347 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.194280e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 3 4 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 18 19 19 20 21 21 23 23 24 26 26 29 29 2 3 4 5 28 22 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 29 20 31 26 22 27 24 25 29 27 28 30 31 1.362 1.4067 1.428 1.5209 1.8448 1.7176 1.0409 0.9969 1.4789 1.6587 0.9625 0.9741 0.9625 1.0007 0.9624 1.6368 0.9867 0.9747 1.7724 1.8958 0.9751 1.8584 1.0027 1.7521 1.6184 0.9791 1.9031 0.9715 0.9708 1.959 0.9737 0.9721 0.9621 0.9854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 4 1 1 1 1 6 7 7 12 6 6 14 13 13 9 9 12 8 8 8 16 16 20 10 10 22 14 14 24 23 20 20 27 21 3 18 18 18 24 24 30 1 1 1 1 1 1 3 4 5 5 5 11 11 11 13 13 13 14 16 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 24 26 26 26 27 28 29 29 29 29 29 29 3 4 5 4 5 5 28 22 6 7 7 12 15 15 14 16 16 23 19 12 18 18 16 20 31 20 31 31 22 27 27 24 25 25 29 27 28 28 26 26 24 30 31 30 31 31 112.7295 111.0454 110.2473 109.6858 106.7568 106.0773 130.6712 131.5573 118.708 116.0035 108.0345 107.933 118.7126 107.6525 104.8908 113.991 104.8112 162.4233 164.5062 113.4491 106.867 110.0338 117.1096 106.9747 123.006 101.0699 95.4044 111.0526 106.8805 122.3971 98.1189 103.1964 103.4795 104.9316 157.535 115.8203 107.4945 103.972 158.7915 159.6683 89.8588 120.34 110.1652 123.7115 103.892 107.112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 11 17 19 4 19 5 5 11 17 19 4 6 7 12 18 20 22 31 6 7 12 18 20 22 13 11 17 29 26 21 29 13 11 17 29 26 21 9 8 1 3 5 8 4 9 8 1 3 5 8 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.9702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.747 177.0642 172.525 172.6459 166.3857 168.0214 170.4578 185.6936 190.2736 190.8788 180.5541 187.1554 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 7 7 15 15 6 16 6 14 13 13 13 13 13 9 9 9 12 12 12 8 8 16 16 31 31 8 8 8 16 16 16 20 20 20 10 22 14 25 23 23 23 20 28 20 1 1 1 1 1 1 1 1 1 1 1 1 3 4 4 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 14 14 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 23 23 24 24 24 26 26 26 3 3 3 4 4 4 5 5 5 5 5 5 28 21 21 11 11 11 11 13 13 13 13 17 17 17 17 14 14 16 16 23 23 19 19 19 29 29 29 29 29 29 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 27 27 24 24 29 29 29 27 27 28 28 28 28 22 22 22 6 7 6 7 6 7 26 10 27 12 15 12 15 14 16 14 16 9 18 9 18 23 23 19 19 24 25 8 20 31 24 30 31 24 30 31 27 28 27 28 27 28 18 24 30 18 24 30 18 24 30 26 26 29 29 18 30 31 21 21 3 156.8807 32.5903 -81.9222 -150.1252 -24.8605 90.0866 121.0069 -107.7014 -1.7554 129.5362 -118.685 12.6066 27.1594 140.9933 12.4472 -53.648 71.3227 78.9388 -156.0905 151.4886 39.222 18.004 -94.2627 34.2827 -83.1991 -97.1587 145.3596 -45.216 75.1481 71.5712 -42.5471 -62.997 46.172 154.2379 -90.0175 22.6994 -134.3961 97.0109 -31.1433 -13.946 -142.5391 89.3067 -140.0049 106.0636 97.8107 -16.1209 -0.542 -114.4736 153.3847 -114.5606 19.3885 -79.8523 12.2024 146.1515 22.5055 114.5603 -111.4906 -137.7735 -21.8031 24.6729 -83.4053 74.3497 -158.3782 -36.4135 -87.7804 29.8991 66.0767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0339968314 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3842,-2.136,-.7226;-.6532,-3.1951,-1.5293;-1.3118,-2.0291,.3151;.9257,-2.2449,-.1888;-.4352,-.8451,-1.5095;-1.1906,-.1332,-1.3043;.4213,-.3513,-1.679;-2.4937,1.8799,2.2241;2.3419,.6622,1.0902;2.4534,-1.4385,2.4339;1.5959,.7239,-1.8615;1.9904,.971,-.9719;-2.0486,.9649,-1.049;-1.5812,1.7652,-1.3916;2.3202,.4761,-2.4398;-2.1152,1.1065,-.0892;2.4415,1.4152,.4844;1.8007,2.0851,.7819;-1.7271,1.5849,1.7281;-1.4095,.7383,2.1646;1.8157,-.9152,1.9436;1.5461,-1.4582,1.1773;-.3901,2.9763,-1.7484;-.1043,3.2713,-.8713;.3444,2.4428,-2.077;-.8923,-.6381,2.7505;.0762,-.6855,2.6821;-1.1991,-1.2933,2.1093;.3305,3.1642,1.0564;.3968,3.9473,1.6051;-.4393,2.6439,1.3831; 0.000000 1.358262 0.000000 1.395955 2.279270 0.000000 1.418611 2.278732 2.303607 0.000000 1.512661 2.360136 2.345055 2.357060 0.000000 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5.679535 0.000000 3.728797 4.959360 3.045310 3.353692 4.237109 4.138396 4.402098 3.762560 2.924456 2.551714 5.009675 4.416361 4.502923 4.946037 5.736084 3.919823 3.684882 3.643989 3.159861 2.222590 1.903147 2.259825 5.688824 5.283978 5.597472 0.973663 0.000000 2.960480 4.074143 1.844796 3.184872 3.576732 3.372840 4.075393 3.525038 3.953726 3.716168 5.133320 4.814981 3.759304 4.456504 5.909942 3.251636 4.556654 4.485288 3.018512 2.123673 3.022217 2.889793 5.623763 5.431695 5.596692 0.972065 1.532963 0.000000 5.735980 7.042011 5.607442 5.598323 4.933993 4.392808 4.576675 3.394465 3.279665 5.430338 4.110259 3.531339 3.828874 3.368106 4.927473 3.364885 2.816881 1.858379 2.721627 3.193040 4.624675 4.985095 2.880791 1.958958 3.236031 4.326142 4.247367 4.805507 0.000000 6.671508 7.988275 6.486184 6.485318 5.895799 5.336944 5.527549 3.730831 3.909036 5.988951 4.961527 4.339973 4.678425 4.194535 5.724222 4.156309 3.452623 2.487081 3.251812 3.773068 5.261937 5.735996 3.581621 2.618264 4.005476 4.946418 4.862399 5.535691 0.962119 0.000000 5.405286 6.721248 5.058742 5.420773 4.711432 4.053931 4.552933 2.415279 3.510651 5.342890 4.445852 3.931711 3.357539 3.114728 5.342169 2.699925 3.277786 2.384788 1.752133 2.310297 4.498555 4.837507 3.170205 2.394893 3.615366 3.624759 3.730298 4.122435 0.985419 1.566734 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3076,-.4345,-.318;-3.4973,-1.0578,-.5446;-2.089,.6513,-1.1851;-2.2088,.0047,1.0372;-1.156,-1.4048,-.5313;-.4359,-1.1764,-1.2474;-.6857,-1.7127,.2919;2.1934,2.1226,-2.4694;.7554,.889,2.3064;-1.1097,2.5433,2.6902;.3939,-2.1296,1.4802;.7315,-1.286,1.8995;.7473,-.9925,-2.1153;1.4669,-1.5042,-1.6747;.1,-2.7105,2.1889;1.0769,-.0758,-2.147;1.3916,.1515,2.3202;2.108,.3841,1.7009;1.8667,1.597,-1.7322;1.0832,2.0894,-1.3462;-.7124,2.0006,2.0017;-1.3794,1.3304,1.7477;2.5578,-2.1722,-.4479;3.0237,-1.3875,-.1145;1.9586,-2.4314,.2707;-.274,2.6983,-.7087;-.3337,2.6752,.2629;-1.0119,2.1379,-1.0025;3.3175,.5054,.2953;4.187,.8929,.4344;2.9076,.9786,-.4657; 0.5440301 0.3733162 0.3508996 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 406 406 406 407 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.78D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 2.16787287e+00 1.54666598e+00 1.02265694e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.001198547 -0.000270033 -0.004731235 -0.001256550 -0.004888233 -0.005460081 -0.004589533 0.003295642 0.007936044 0.006627673 0.002519054 0.002847447 0.000075598 0.002090012 -0.001026543 0.002654480 -0.003501213 -0.000005696 -0.002076016 -0.002300518 0.001169911 -0.002517126 0.001176889 0.001836180 -0.000032306 -0.002139924 0.002794431 0.002295910 -0.001659637 0.001819228 -0.002550339 0.002130730 -0.001089947 0.001449075 -0.000077155 -0.000484300 -0.002396993 0.000653246 -0.000508537 -0.000664572 0.000630801 -0.000064550 0.002446147 -0.000411768 -0.002023746 -0.000334898 0.000906780 0.002461793 0.000942883 0.000593575 -0.001086330 -0.001343754 0.001908799 0.001422449 -0.000036265 0.000590853 -0.003621283 -0.000281332 -0.000444523 0.001550708 -0.001705687 0.003829841 0.000836118 -0.000290105 -0.002810805 -0.002508611 -0.002680657 0.000488409 -0.001425981 0.001769895 0.001373801 0.003260635 0.003677377 -0.002378438 -0.001450033 -0.000334137 0.001316428 0.001328151 0.003180198 -0.000553185 0.000477323 -0.001336330 -0.003730191 -0.003283001 0.002001518 -0.000847737 -0.004640050 0.000381483 0.002858153 0.002160320 -0.001877092 -0.000349653 0.001509186 0.007936044 0.002393891 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99687551715 -1012.99687671930 -0.000001202147 -1012.99687670524 0.000000014064 -1012.99687674641 -0.000000041170 -1012.99687674664 -0.000000000239 -1012.99687674671 -0.000000000070 -1012.99687674671 0.000000000003 -1012.99687675 7 1.009875797208e+03 -4.588527976409e+03 1.472256243102e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT21563.600S Thu Sep 29 22:16:24 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.071640 -0.271553 -0.475794 -0.472178 -0.937888 0.540155 0.514800 0.306005 0.362424 0.302479 -0.781438 0.424093 -0.677934 0.389976 0.305738 0.352251 -0.660632 0.360922 -0.798284 0.454304 -0.684675 0.316928 -0.580340 0.328067 0.298193 -0.615901 0.344034 0.308849 -0.739440 0.309855 0.405344 -0.00000 -24.65740 -24.65205 -24.63158 -19.17210 -19.16895 -19.16465 -19.16034 -19.15856 -19.14015 -19.13677 -19.13508 -19.12854 -6.87024 -1.20738 -1.16773 -1.15609 -1.07357 -1.06041 -1.05703 -1.04854 -1.04452 -1.02864 -1.02541 -1.02187 -1.01229 -0.60371 -0.59439 -0.58271 -0.58225 -0.57349 -0.57186 -0.55589 -0.55386 -0.54486 -0.54010 -0.53073 -0.50765 -0.50348 -0.46911 -0.45718 -0.44519 -0.43882 -0.42900 -0.42743 -0.41676 -0.41502 -0.40618 -0.40011 -0.39463 -0.39269 -0.38230 -0.36985 -0.36706 -0.36188 -0.36124 -0.35668 -0.35566 -0.34013 -0.33791 -0.33659 -0.32076 -0.02604 -0.00011 0.00752 0.02129 0.04290 0.05176 0.06052 0.06552 0.07668 0.08482 0.08736 0.09703 0.09922 0.11314 0.11908 0.12538 0.13325 0.13654 0.14715 0.14902 0.16191 0.16399 0.16865 0.17840 0.18395 0.18720 0.18837 0.19241 0.19631 0.20536 0.20942 0.21507 0.21699 0.22283 0.22689 0.23105 0.23379 0.24070 0.24250 0.24890 0.24958 0.25952 0.26221 0.26525 0.27120 0.27418 0.27929 0.28438 0.28759 0.29245 0.30047 0.30531 0.31433 0.32028 0.32762 0.34015 0.34555 0.35481 0.36541 0.37144 0.37993 0.38645 0.40540 0.41214 0.42015 0.42479 0.43265 0.44537 0.44738 0.47818 0.48487 0.49157 0.49904 0.50795 0.52295 0.52698 0.53242 0.54261 0.55288 0.55548 0.55625 0.56373 0.56751 0.59281 0.59884 0.60705 0.60879 0.61925 0.62601 0.63426 0.64728 0.65129 0.67815 0.68262 0.69677 0.79490 0.91533 0.92695 0.93525 0.95333 0.95480 0.96488 0.97198 0.97919 0.98818 1.00041 1.00819 1.01322 1.02337 1.03172 1.03351 1.04156 1.04761 1.05082 1.06220 1.07041 1.07294 1.07886 1.08394 1.09696 1.10537 1.12646 1.13844 1.15331 1.17297 1.23585 1.24619 1.25742 1.26287 1.27317 1.27719 1.28908 1.30038 1.30706 1.31545 1.32371 1.32685 1.34345 1.35157 1.35868 1.36618 1.37890 1.38578 1.39446 1.40029 1.40425 1.42119 1.42583 1.43243 1.44080 1.45200 1.45647 1.46397 1.48661 1.49016 1.49649 1.50252 1.51901 1.53162 1.54023 1.54483 1.55182 1.57504 1.58508 1.60106 1.62592 1.63672 1.66509 1.67741 1.69067 1.70429 1.70952 1.73100 1.74188 1.76145 1.76754 1.78261 1.79613 1.80264 1.83041 1.86750 1.96624 1.99302 2.00700 2.01371 2.01437 2.04607 2.04911 2.12096 2.14668 2.19523 2.21241 2.23211 2.23622 2.25409 2.26661 2.27771 2.29027 2.29382 2.30685 2.33671 2.34917 2.36654 2.39677 2.41072 2.45111 2.49010 2.50928 2.53457 2.53932 2.59818 2.62121 2.64022 2.65327 2.66448 2.68953 2.70108 2.72410 2.76025 2.78161 2.78872 2.81240 2.87287 2.88570 3.04189 3.05200 3.06893 3.07971 3.09601 3.09981 3.11028 3.11735 3.12636 3.13448 3.14710 3.16788 3.17395 3.18004 3.19257 3.20728 3.21394 3.26678 3.27387 3.28505 3.28814 3.30369 3.31597 3.33008 3.33902 3.34296 3.47208 3.64111 3.66308 3.67242 3.69089 3.69979 3.71859 3.73482 3.74332 3.76618 3.78895 3.80035 3.81033 3.82388 3.83153 3.83863 3.87077 3.88346 3.88869 3.89012 3.89849 3.90026 3.91570 3.91811 3.92932 3.94169 3.97227 3.99059 4.09133 4.24225 4.26383 4.37627 4.65331 4.65850 4.98073 4.98459 4.99696 5.00031 5.00434 5.01387 5.03392 5.04384 5.08353 5.34871 5.35980 5.37306 5.39667 5.42850 5.45161 5.46115 5.48454 5.53857 5.63079 5.63996 5.64791 5.66100 5.66468 5.68095 5.69198 5.73627 5.76386 6.32700 6.34504 6.36047 6.39026 6.41421 6.47109 6.47489 6.62602 6.66915 14.55617 49.86971 49.88112 49.88820 49.89791 49.91777 49.92147 49.92918 49.93047 49.95780 66.82676 66.83521 66.86071 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.065634 -0.250261 -0.473451 -0.481093 -0.912197 0.547681 0.495455 0.311326 0.370093 0.306859 -0.766392 0.414161 -0.680365 0.370425 0.311545 0.357172 -0.675505 0.360275 -0.781654 0.443676 -0.686130 0.317053 -0.605361 0.330754 0.315248 -0.639592 0.348490 0.311851 -0.727056 0.312043 0.389316 -0.00000 2.05790538e+00 1.43447471e+00 1.31819453e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2307 3.6461 3.3505 7.2028 -85.7471 -77.1960 -76.4253 6.0992 -9.5797 -5.5173 -5.9576 2.5934 3.3642 6.0992 -9.5797 -5.5173 102.5233 1.4980 12.0506 -8.5858 63.1509 9.2041 -8.0767 26.2945 39.3729 -23.3016 -1877.2401 -1203.3418 -953.7113 96.7949 -16.8334 57.6793 -21.6348 -101.4207 -42.7046 -545.5207 -479.3237 -246.4617 -28.3268 -42.9981 14.1837 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.9968767 1.393E-9 2.565E-5 2.7526102,-5.3554929,2.6028827,-6.7658637,-5.0718182,3.1456456 C01 [X(B1F3H18O9)] 1.2647032 1.7905958 1.7957232 0.000007559 -0.000050159 0.000105598 0.000004607 -0.000016322 -0.000027654 -0.000001273 0.000025051 -0.000032196 -0.000009545 0.000022376 0.000019710 -0.000019955 -0.000003673 -0.000028007 -0.000022180 0.000033231 0.000010789 0.000014994 0.000030446 0.000007744 -0.000000265 0.000005472 0.000003681 0.000003308 -0.000001289 0.000016476 0.000001588 0.000002453 0.000005987 -0.000030548 -0.000004473 -0.000043162 0.000023158 0.000002614 0.000050306 0.000066346 -0.000041791 -0.000010265 -0.000042588 0.000026189 -0.000005732 0.000014047 -0.000001420 0.000000790 -0.000014032 0.000013586 -0.000016193 -0.000008443 -0.000017043 -0.000033445 -0.000020875 0.000017357 0.000024079 -0.000006426 -0.000003722 0.000007235 0.000012340 0.000010678 -0.000000534 -0.000000677 0.000028994 -0.000004222 -0.000008819 -0.000026438 -0.000035134 0.000031821 0.000000540 -0.000005726 -0.000041591 0.000009579 0.000019831 -0.000003645 -0.000008128 0.000003998 -0.000045323 0.000047814 0.000003480 0.000014336 -0.000029844 -0.000003120 0.000049748 -0.000053136 -0.000017312 0.000049016 -0.000018723 -0.000008588 0.000001175 0.000007760 -0.000001887 -0.000017860 -0.000007980 -0.000006527 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3392,-2.1606,-.7621;-.547,-3.238,-1.5689;-1.2615,-2.0891,.2976;.9911,-2.1577,-.243;-.4839,-.872,-1.557;-1.2019,-.1793,-1.2601;.3611,-.3785,-1.747;-2.5678,1.9501,2.3301;2.249,.6124,1.1441;2.517,-1.4878,2.5153;1.5845,.726,-1.9334;1.9615,.924,-1.0278;-2.0628,.9811,-.945;-1.5854,1.7598,-1.3184;2.3201,.5076,-2.5143;-2.1403,1.1699,.0081;2.3115,1.3517,.5128;1.6899,2.038,.8185;-1.8074,1.6905,1.8003;-1.4592,.8339,2.1881;1.8645,-.9989,2.0036;1.6389,-1.5521,1.228;-.3095,2.9123,-1.749;-.0136,3.2479,-.8867;.4142,2.3437,-2.0579;-.874,-.6127,2.6173;.0965,-.6889,2.6362;-1.1464,-1.2516,1.9373;.2958,3.2452,1.0477;.425,4.0436,1.5689;-.4953,2.7852,1.4132; Gaussian 16 GINC-CIBELES2-040 LAMSABHI Optimization 9Agua-BF3 CONF31 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3392,-2.1606,-.7621;-.547,-3.238,-1.5689;-1.2615,-2.0891,.2976;.9911,-2.1577,-.243;-.4839,-.872,-1.557;-1.2019,-.1793,-1.2601;.3611,-.3785,-1.747;-2.5678,1.9501,2.3301;2.249,.6124,1.1441;2.517,-1.4878,2.5153;1.5845,.726,-1.9334;1.9615,.924,-1.0278;-2.0628,.9811,-.945;-1.5854,1.7598,-1.3184;2.3201,.5076,-2.5143;-2.1403,1.1699,.0081;2.3115,1.3517,.5128;1.6899,2.038,.8185;-1.8074,1.6905,1.8003;-1.4592,.8339,2.1881;1.8645,-.9989,2.0036;1.6389,-1.5521,1.228;-.3095,2.9123,-1.749;-.0136,3.2479,-.8867;.4142,2.3437,-2.0579;-.874,-.6127,2.6173;.0965,-.6889,2.6362;-1.1464,-1.2516,1.9373;.2958,3.2452,1.0477;.425,4.0436,1.5689;-.4953,2.7852,1.4132; Optimization 9Agua-BF3 CONF31 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF31/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 3 4 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 18 19 19 20 21 21 23 23 24 26 26 29 29 2 3 4 5 28 22 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 29 20 31 26 22 27 24 25 29 27 28 30 31 1.362 1.4067 1.428 1.5209 1.8448 1.7176 1.0409 0.9969 1.4789 1.6587 0.9625 0.9741 0.9625 1.0007 0.9624 1.6368 0.9867 0.9747 1.7724 1.8958 0.9751 1.8584 1.0027 1.7521 1.6184 0.9791 1.9031 0.9715 0.9708 1.959 0.9737 0.9721 0.9621 0.9854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 4 1 1 1 1 6 7 7 12 6 6 14 13 13 9 9 12 8 8 8 16 16 20 10 10 22 14 14 24 23 20 20 27 21 3 18 18 18 24 24 30 1 1 1 1 1 1 3 4 5 5 5 11 11 11 13 13 13 14 16 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 24 26 26 26 27 28 29 29 29 29 29 29 3 4 5 4 5 5 28 22 6 7 7 12 15 15 14 16 16 23 19 12 18 18 16 20 31 20 31 31 22 27 27 24 25 25 29 27 28 28 26 26 24 30 31 30 31 31 112.7295 111.0454 110.2473 109.6858 106.7568 106.0773 130.6712 131.5573 118.708 116.0035 108.0345 107.933 118.7126 107.6525 104.8908 113.991 104.8112 162.4233 164.5062 113.4491 106.867 110.0338 117.1096 106.9747 123.006 101.0699 95.4044 111.0526 106.8805 122.3971 98.1189 103.1964 103.4795 104.9316 157.535 115.8203 107.4945 103.972 158.7915 159.6683 89.8588 120.34 110.1652 123.7115 103.892 107.112 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 11 17 19 4 19 5 5 11 17 19 4 19 6 7 12 18 20 22 31 6 7 12 18 20 22 31 13 11 17 29 26 21 29 13 11 17 29 26 21 29 9 8 1 3 5 8 4 9 8 1 3 5 8 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.9702 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.747 177.0642 172.525 172.6459 166.3857 168.0214 170.4578 185.6936 190.2736 190.8788 180.5541 187.1554 175.1531 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 7 7 15 15 6 16 6 14 13 13 13 13 13 9 9 9 12 12 12 8 8 16 16 31 31 8 8 8 16 16 16 20 20 20 10 22 14 25 23 23 23 20 28 20 27 1 1 1 1 1 1 1 1 1 1 1 1 3 4 4 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 14 14 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 23 23 24 24 24 26 26 26 26 3 3 3 4 4 4 5 5 5 5 5 5 28 21 21 11 11 11 11 13 13 13 13 17 17 17 17 14 14 16 16 23 23 19 19 19 29 29 29 29 29 29 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 27 27 24 24 29 29 29 27 27 28 28 28 28 28 22 22 22 6 7 6 7 6 7 26 10 27 12 15 12 15 14 16 14 16 9 18 9 18 23 23 19 19 24 25 8 20 31 24 30 31 24 30 31 27 28 27 28 27 28 18 24 30 18 24 30 18 24 30 26 26 29 29 18 30 31 21 21 3 3 156.8807 32.5903 -81.9222 -150.1252 -24.8605 90.0866 121.0069 -107.7014 -1.7554 129.5362 -118.685 12.6066 27.1594 140.9933 12.4472 -53.648 71.3227 78.9388 -156.0905 151.4886 39.222 18.004 -94.2627 34.2827 -83.1991 -97.1587 145.3596 -45.216 75.1481 71.5712 -42.5471 -62.997 46.172 154.2379 -90.0175 22.6994 -134.3961 97.0109 -31.1433 -13.946 -142.5391 89.3067 -140.0049 106.0636 97.8107 -16.1209 -0.542 -114.4736 153.3847 -114.5606 19.3885 -79.8523 12.2024 146.1515 22.5055 114.5603 -111.4906 -137.7735 -21.8031 24.6729 -83.4053 74.3497 -158.3782 -36.4135 -87.7804 29.8991 66.0767 -57.223 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00032 0.00046 0.00054 0.00067 0.00082 0.00134 0.00164 0.00204 0.00265 0.00287 0.00311 0.00442 0.00478 0.00537 0.00571 0.00578 0.00625 0.00687 0.00771 0.00822 0.00874 0.00943 0.00948 0.01078 0.01131 0.01227 0.01256 0.01275 0.01380 0.01443 0.01523 0.01627 0.01729 0.01787 0.01800 0.01930 0.02062 0.02256 0.02297 0.02430 0.02528 0.02709 0.02785 0.02850 0.02996 0.03212 0.03784 0.03886 0.03995 0.04522 0.04945 0.05323 0.05645 0.06144 0.06904 0.07556 0.07783 0.08043 0.08594 0.09241 0.10142 0.10602 0.11452 0.14877 0.20380 0.23969 0.26838 0.32668 0.37118 0.39613 0.40624 0.41024 0.41719 0.43248 0.44838 0.45313 0.47044 0.48169 0.48397 0.48878 0.49454 0.49635 0.53826 0.53874 0.53958 0.53999 0.59420 Angle between quadratic step and forces= 76.86 degrees. 1 2 3 0.00170845 0.00000797 0.00000000 0.00001120 0.00000331 0.00000331 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.57384 2.65822 2.69846 2.87413 3.48616 3.24583 1.96699 1.88378 2.79469 3.13454 1.81882 1.84085 1.81886 1.89100 1.81859 3.09308 1.86460 1.84196 3.34944 3.58248 1.84268 3.51183 1.89476 3.31105 3.05834 1.85015 3.59643 1.83594 1.83458 3.70189 1.83996 1.83694 1.81814 1.86217 1.96750 1.93811 1.92418 1.91438 1.86326 1.85140 2.28064 2.29611 2.07185 2.02464 1.88556 1.88379 2.07193 1.87889 1.83069 1.98952 1.82930 2.83482 2.87117 1.98006 1.86518 1.92045 2.04395 1.86706 2.14686 1.76400 1.66512 1.93823 1.86542 2.13623 1.71250 1.80112 1.80606 1.83140 2.74951 2.02145 1.87613 1.81465 2.77143 2.78674 1.56833 2.10033 1.92275 2.15917 1.81326 1.86946 3.07126 2.94519 3.09035 3.01113 3.01324 2.90398 2.93253 2.97505 3.24096 3.32090 3.33146 3.15126 3.26648 3.05700 2.73808 0.56881 -1.42981 -2.62018 -0.43390 1.57231 2.11197 -1.87974 -0.03064 2.26083 -2.07144 0.22003 0.47402 2.46080 0.21724 -0.93633 1.24482 1.37774 -2.72429 2.64397 0.68455 0.31423 -1.64519 0.59835 -1.45210 -1.69574 2.53700 -0.78917 1.31158 1.24915 -0.74259 -1.09951 0.80585 2.69196 -1.57110 0.39618 -2.34565 1.69316 -0.54355 -0.24340 -2.48778 1.55870 -2.44355 1.85116 1.70712 -0.28136 -0.00946 -1.99794 2.67707 -1.99946 0.33839 -1.39369 0.21297 2.55083 0.39280 1.99945 -1.94588 -2.40460 -0.38054 0.43062 -1.45570 1.29765 -2.76422 -0.63554 -1.53206 0.52184 1.15326 -0.99873 0.00003 -0.00005 -0.00002 0.00005 -0.00002 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00003 -0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00000 -0.00001 -0.00004 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 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1.81882 1.84087 1.81886 1.89126 1.81861 3.09178 1.86457 1.84193 3.35028 3.58382 1.84276 3.50986 1.89475 3.31065 3.05832 1.85019 3.59683 1.83596 1.83461 3.70135 1.83995 1.83706 1.81816 1.86226 1.96771 1.93795 1.92409 1.91453 1.86306 1.85147 2.27551 2.30101 2.07188 2.02476 1.88518 1.88384 2.07223 1.87883 1.83189 1.98947 1.82927 2.83298 2.86994 1.98078 1.86525 1.92040 2.04463 1.86696 2.14660 1.76384 1.66581 1.93742 1.86561 2.13704 1.71056 1.80085 1.80525 1.83134 2.75050 2.02226 1.87737 1.81482 2.77037 2.78919 1.57021 2.10065 1.92284 2.15819 1.81179 1.86954 3.07135 2.94533 3.09085 3.01098 3.01406 2.90215 2.93251 2.97522 3.24142 3.32085 3.33203 3.15144 3.26588 3.05701 2.73439 0.56505 -1.43363 -2.62125 -0.43470 1.57139 2.11398 -1.87817 -0.02870 2.26234 -2.06963 0.22141 0.48869 2.46149 0.21857 -0.93500 1.24651 1.37890 -2.72277 2.64457 0.68445 0.31498 -1.64514 0.59870 -1.45232 -1.69592 2.53625 -0.79020 1.31103 1.24460 -0.74853 -1.09886 0.80608 2.69706 -1.56591 0.40067 -2.34633 1.69222 -0.54523 -0.24323 -2.48786 1.55788 -2.43957 1.85347 1.71036 -0.27978 -0.00698 -1.99712 2.67431 -2.00056 0.33507 -1.39485 0.21346 2.54910 0.39163 1.99994 -1.94761 -2.40679 -0.38361 0.43823 -1.44709 1.29059 -2.76979 -0.64306 -1.53070 0.52526 1.14119 -1.01245 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000012 0.007463 0.001713 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.333925e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1093.4328831070 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0338237540 0.000000 1.362016 0.000000 1.406671 2.305288 0.000000 1.427963 2.300224 2.317561 0.000000 1.520923 2.366874 2.350653 2.356945 0.000000 2.217552 3.143199 2.465208 3.123699 1.040888 0.000000 2.153217 3.005571 3.120831 2.413421 0.996851 1.649129 0.000000 5.605936 6.797283 4.706718 6.013411 5.236124 4.392048 5.533890 0.000000 4.245136 5.477550 4.509765 3.343580 4.119194 4.279619 3.592230 5.137892 0.000000 4.399013 5.397431 4.422270 3.222599 5.095848 5.458482 4.903589 6.140721 2.522398 0.000000 3.661285 4.515527 4.582818 3.394926 2.640781 3.006156 1.658729 6.076021 3.150440 5.055780 0.000000 3.857252 4.889587 4.606890 3.324863 3.079874 3.358291 2.185150 5.730913 2.212913 4.321903 1.000675 0.000000 3.588098 4.526342 3.407703 4.435217 2.510283 1.478884 2.892566 3.452607 4.805370 6.248435 3.787465 4.025530 0.000000 4.151109 5.110666 4.186918 4.810570 2.862978 1.977537 2.923157 3.783229 4.699256 6.486372 3.390513 3.655620 0.986703 0.000000 4.154617 4.810775 5.241868 3.745506 3.268302 3.801151 2.282824 7.031392 3.660560 5.414496 0.962359 1.584783 4.679327 4.272114 0.000000 3.863831 4.945216 3.387807 4.576184 3.059839 2.075910 3.425614 2.486613 4.568026 5.919363 4.223825 4.237703 0.974725 1.554153 5.166788 0.000000 4.581206 5.793989 4.965060 3.824984 4.128355 4.222695 3.450266 5.241065 0.974136 3.480553 2.627551 1.636786 4.625717 4.325073 3.142614 4.484015 0.000000 4.923749 6.208049 5.100517 4.383938 4.340090 4.195158 3.766505 4.519001 1.565562 3.999260 3.050415 2.173341 4.278982 3.920651 3.721060 4.010084 0.975102 0.000000 4.853065 6.101680 4.103847 5.178332 4.426032 3.637188 4.643980 0.962477 4.248178 5.414068 5.135760 4.773924 2.847002 3.127384 6.086947 1.895767 4.328722 3.649117 0.000000 4.350292 5.614973 3.486707 4.567711 4.229346 3.603205 4.502075 1.579614 3.858746 4.615961 5.124751 4.695937 3.194138 3.628887 6.041702 2.308507 4.158523 3.639112 1.002663 0.000000 3.722229 4.857208 3.724397 2.674513 4.267236 4.552627 4.088092 5.333785 1.866246 0.962499 4.307442 3.591229 5.295169 5.527063 4.784224 4.972358 2.819136 3.264656 4.555986 3.800070 0.000000 2.871127 3.929798 3.092911 1.717617 3.567210 4.018086 3.443967 5.583609 2.250411 1.559558 3.897120 3.365169 4.984132 5.277214 4.325679 4.814511 3.065294 3.613775 4.766400 4.026536 0.979055 0.000000 5.168027 6.157492 5.487132 5.446496 3.793150 3.254722 3.358376 4.760749 4.495061 6.747847 2.898479 3.103350 2.729396 1.772446 3.644561 3.078133 3.797562 3.369589 4.041558 4.598098 5.840060 5.708754 0.000000 5.419681 6.543468 5.607448 5.535706 4.200490 3.646553 3.745795 4.307686 4.023552 6.356338 3.163748 3.053035 3.056311 2.207188 3.950188 3.105102 3.310633 2.696876 3.586559 4.167950 5.469590 5.499327 0.971539 0.000000 4.747089 5.684904 5.292064 4.887661 3.376090 3.100577 2.740345 5.319972 4.076388 6.325812 2.000514 2.338961 3.038158 2.210486 2.685480 3.488762 3.345597 3.161438 4.499807 4.880384 5.456453 5.241636 0.970820 1.540271 0.000000 3.755321 4.952182 2.776915 3.747922 4.200522 3.915310 4.541753 3.085390 3.663845 3.503491 5.342769 4.867052 4.079660 4.650202 6.147359 3.404270 4.293556 4.103089 2.615939 1.618402 2.832848 3.021081 5.639896 5.284128 5.679535 0.000000 3.728797 4.959360 3.045310 3.353692 4.237109 4.138396 4.402098 3.762560 2.924456 2.551714 5.009675 4.416361 4.502923 4.946037 5.736084 3.919823 3.684882 3.643989 3.159861 2.222590 1.903147 2.259825 5.688824 5.283978 5.597472 0.973663 0.000000 2.960480 4.074143 1.844796 3.184872 3.576732 3.372840 4.075393 3.525038 3.953726 3.716168 5.133320 4.814981 3.759304 4.456504 5.909942 3.251636 4.556654 4.485288 3.018512 2.123673 3.022217 2.889793 5.623763 5.431695 5.596692 0.972065 1.532963 0.000000 5.735980 7.042011 5.607442 5.598323 4.933993 4.392808 4.576675 3.394465 3.279665 5.430338 4.110259 3.531339 3.828874 3.368106 4.927473 3.364885 2.816881 1.858379 2.721627 3.193040 4.624675 4.985095 2.880791 1.958958 3.236031 4.326142 4.247367 4.805507 0.000000 6.671508 7.988275 6.486184 6.485318 5.895799 5.336944 5.527549 3.730831 3.909036 5.988951 4.961527 4.339973 4.678425 4.194535 5.724222 4.156309 3.452623 2.487081 3.251812 3.773068 5.261937 5.735996 3.581621 2.618264 4.005476 4.946418 4.862399 5.535691 0.962119 0.000000 5.405286 6.721248 5.058742 5.420773 4.711432 4.053931 4.552933 2.415279 3.510651 5.342890 4.445852 3.931711 3.357539 3.114728 5.342169 2.699925 3.277786 2.384788 1.752133 2.310297 4.498555 4.837507 3.170205 2.394893 3.615366 3.624759 3.730298 4.122435 0.985419 1.566734 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3076,-.4345,-.318;-3.4973,-1.0578,-.5446;-2.089,.6513,-1.1851;-2.2088,.0047,1.0372;-1.156,-1.4048,-.5313;-.4359,-1.1764,-1.2474;-.6857,-1.7127,.2919;2.1934,2.1226,-2.4694;.7554,.889,2.3064;-1.1097,2.5433,2.6902;.3939,-2.1296,1.4802;.7315,-1.286,1.8995;.7473,-.9925,-2.1153;1.4669,-1.5042,-1.6747;.1,-2.7105,2.1889;1.0769,-.0758,-2.147;1.3916,.1515,2.3202;2.108,.3841,1.7009;1.8667,1.597,-1.7322;1.0832,2.0894,-1.3462;-.7124,2.0006,2.0017;-1.3794,1.3304,1.7477;2.5578,-2.1722,-.4479;3.0237,-1.3875,-.1145;1.9586,-2.4314,.2707;-.274,2.6983,-.7087;-.3337,2.6752,.2629;-1.0119,2.1379,-1.0025;3.3175,.5054,.2953;4.187,.8929,.4344;2.9076,.9786,-.4657; 0.5440301 0.3733162 0.3508996 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.78D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99687674673 -1012.99687675 1 1.009875793473e+03 -4.588527978451e+03 1.472256248879e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.25% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.42D+01 1.09D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.62D+00 2.12D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 5.05D-02 2.02D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.52D-04 1.35D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.89D-07 3.79D-05. 73 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.87D-10 9.95D-07. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.36D-13 2.60D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.34D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 548 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.046 0.887 91.697 -1.697 -1.274 90.782 111.510 2.951 108.538 -1.943 -1.985 109.892 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9879.200S Thu Sep 29 22:37:01 2022 -24.65740 -24.65205 -24.63158 -19.17210 -19.16895 -19.16465 -19.16034 -19.15856 -19.14015 -19.13677 -19.13508 -19.12854 -6.87024 -1.20738 -1.16773 -1.15609 -1.07357 -1.06041 -1.05703 -1.04854 -1.04452 -1.02864 -1.02541 -1.02187 -1.01229 -0.60371 -0.59439 -0.58271 -0.58225 -0.57349 -0.57186 -0.55589 -0.55386 -0.54486 -0.54010 -0.53073 -0.50765 -0.50348 -0.46911 -0.45718 -0.44519 -0.43882 -0.42900 -0.42743 -0.41676 -0.41502 -0.40618 -0.40011 -0.39463 -0.39269 -0.38230 -0.36985 -0.36706 -0.36188 -0.36124 -0.35668 -0.35566 -0.34013 -0.33791 -0.33659 -0.32076 -0.02604 -0.00011 0.00752 0.02129 0.04290 0.05176 0.06052 0.06552 0.07668 0.08482 0.08736 0.09703 0.09922 0.11314 0.11908 0.12538 0.13325 0.13654 0.14715 0.14902 0.16191 0.16399 0.16865 0.17840 0.18395 0.18720 0.18837 0.19241 0.19631 0.20536 0.20942 0.21507 0.21699 0.22283 0.22689 0.23105 0.23379 0.24070 0.24250 0.24890 0.24958 0.25952 0.26221 0.26525 0.27120 0.27418 0.27929 0.28438 0.28759 0.29245 0.30047 0.30531 0.31433 0.32028 0.32762 0.34015 0.34555 0.35481 0.36541 0.37144 0.37993 0.38645 0.40540 0.41214 0.42015 0.42479 0.43265 0.44537 0.44738 0.47818 0.48487 0.49157 0.49904 0.50795 0.52295 0.52698 0.53242 0.54261 0.55288 0.55548 0.55625 0.56373 0.56751 0.59281 0.59884 0.60705 0.60879 0.61925 0.62601 0.63426 0.64728 0.65129 0.67815 0.68262 0.69677 0.79490 0.91533 0.92695 0.93525 0.95333 0.95480 0.96488 0.97198 0.97919 0.98818 1.00041 1.00819 1.01322 1.02337 1.03172 1.03351 1.04156 1.04761 1.05082 1.06220 1.07041 1.07294 1.07886 1.08394 1.09696 1.10537 1.12646 1.13844 1.15331 1.17297 1.23585 1.24619 1.25742 1.26287 1.27317 1.27719 1.28908 1.30038 1.30706 1.31545 1.32371 1.32685 1.34345 1.35157 1.35868 1.36618 1.37890 1.38578 1.39446 1.40029 1.40425 1.42119 1.42583 1.43243 1.44080 1.45200 1.45647 1.46397 1.48661 1.49016 1.49649 1.50252 1.51901 1.53162 1.54023 1.54483 1.55182 1.57504 1.58508 1.60106 1.62592 1.63672 1.66509 1.67741 1.69067 1.70429 1.70952 1.73100 1.74188 1.76145 1.76754 1.78261 1.79613 1.80264 1.83041 1.86750 1.96624 1.99302 2.00700 2.01371 2.01437 2.04607 2.04911 2.12096 2.14668 2.19523 2.21241 2.23211 2.23622 2.25409 2.26661 2.27771 2.29027 2.29382 2.30685 2.33671 2.34917 2.36654 2.39677 2.41072 2.45111 2.49010 2.50928 2.53457 2.53932 2.59818 2.62121 2.64022 2.65327 2.66448 2.68953 2.70108 2.72410 2.76025 2.78161 2.78872 2.81240 2.87287 2.88570 3.04189 3.05200 3.06893 3.07971 3.09601 3.09981 3.11028 3.11735 3.12636 3.13448 3.14710 3.16788 3.17395 3.18004 3.19257 3.20728 3.21394 3.26678 3.27387 3.28505 3.28814 3.30369 3.31597 3.33008 3.33902 3.34296 3.47208 3.64111 3.66308 3.67242 3.69089 3.69979 3.71859 3.73482 3.74332 3.76618 3.78895 3.80035 3.81033 3.82388 3.83153 3.83863 3.87077 3.88346 3.88869 3.89012 3.89849 3.90026 3.91570 3.91811 3.92932 3.94169 3.97227 3.99059 4.09133 4.24225 4.26383 4.37627 4.65331 4.65850 4.98073 4.98459 4.99696 5.00031 5.00434 5.01387 5.03392 5.04384 5.08353 5.34871 5.35980 5.37306 5.39667 5.42850 5.45161 5.46115 5.48454 5.53857 5.63079 5.63996 5.64791 5.66100 5.66468 5.68095 5.69198 5.73627 5.76386 6.32700 6.34504 6.36047 6.39026 6.41421 6.47109 6.47489 6.62602 6.66915 14.55617 49.86971 49.88112 49.88820 49.89791 49.91777 49.92147 49.92918 49.93047 49.95780 66.82676 66.83521 66.86071 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.065634 -0.250261 -0.473451 -0.481093 -0.912197 0.547681 0.495455 0.311326 0.370093 0.306859 -0.766392 0.414161 -0.680365 0.370425 0.311545 0.357172 -0.675505 0.360275 -0.781654 0.443676 -0.686130 0.317053 -0.605361 0.330754 0.315248 -0.639592 0.348490 0.311851 -0.727056 0.312043 0.389316 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 1.065634 -0.250261 -0.473451 -0.481093 0.130939 -0.040686 0.047232 0.054863 -0.026653 -0.062217 0.040641 0.020749 -0.025697 -0.00000 2.05790522e+00 1.43447456e+00 1.31819474e+00 9.70456370e+01 8.86621803e-01 9.16965586e+01 -1.69714894e+00 -1.27441999e+00 9.07816232e+01 -4.2518 -3.6529 -0.0006 -0.0003 0.0007 1.1827 47.4972 49.1683 55.1279 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.4915 49.1644 55.1276 66.0024 69.2079 72.2587 79.3055 88.9890 101.0896 113.1176 160.6886 166.2167 168.3176 176.4172 183.6814 192.2365 202.9052 220.6409 226.7962 243.7820 260.3530 292.3878 295.6597 317.8014 319.8730 341.1971 350.1807 359.1005 369.6553 382.6394 389.2396 452.7712 480.0123 485.9257 507.0501 507.9951 523.9398 542.5291 543.9771 579.7683 591.4192 604.4802 634.7229 691.3361 711.9863 737.6080 747.2076 762.2660 783.3092 809.5547 857.2289 868.7459 917.3616 933.7193 982.0582 1051.4720 1098.2299 1135.0473 1189.7030 1304.9179 1626.1965 1643.5753 1654.9298 1662.7054 1673.5239 1699.6967 1715.2912 1725.9020 1784.4787 2456.2347 3086.1907 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF31 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1093.4328831070 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0338237540 0.000000 1.362016 0.000000 1.406671 2.305288 0.000000 1.427963 2.300224 2.317561 0.000000 1.520923 2.366874 2.350653 2.356945 0.000000 2.217552 3.143199 2.465208 3.123699 1.040888 0.000000 2.153217 3.005571 3.120831 2.413421 0.996851 1.649129 0.000000 5.605936 6.797283 4.706718 6.013411 5.236124 4.392048 5.533890 0.000000 4.245136 5.477550 4.509765 3.343580 4.119194 4.279619 3.592230 5.137892 0.000000 4.399013 5.397431 4.422270 3.222599 5.095848 5.458482 4.903589 6.140721 2.522398 0.000000 3.661285 4.515527 4.582818 3.394926 2.640781 3.006156 1.658729 6.076021 3.150440 5.055780 0.000000 3.857252 4.889587 4.606890 3.324863 3.079874 3.358291 2.185150 5.730913 2.212913 4.321903 1.000675 0.000000 3.588098 4.526342 3.407703 4.435217 2.510283 1.478884 2.892566 3.452607 4.805370 6.248435 3.787465 4.025530 0.000000 4.151109 5.110666 4.186918 4.810570 2.862978 1.977537 2.923157 3.783229 4.699256 6.486372 3.390513 3.655620 0.986703 0.000000 4.154617 4.810775 5.241868 3.745506 3.268302 3.801151 2.282824 7.031392 3.660560 5.414496 0.962359 1.584783 4.679327 4.272114 0.000000 3.863831 4.945216 3.387807 4.576184 3.059839 2.075910 3.425614 2.486613 4.568026 5.919363 4.223825 4.237703 0.974725 1.554153 5.166788 0.000000 4.581206 5.793989 4.965060 3.824984 4.128355 4.222695 3.450266 5.241065 0.974136 3.480553 2.627551 1.636786 4.625717 4.325073 3.142614 4.484015 0.000000 4.923749 6.208049 5.100517 4.383938 4.340090 4.195158 3.766505 4.519001 1.565562 3.999260 3.050415 2.173341 4.278982 3.920651 3.721060 4.010084 0.975102 0.000000 4.853065 6.101680 4.103847 5.178332 4.426032 3.637188 4.643980 0.962477 4.248178 5.414068 5.135760 4.773924 2.847002 3.127384 6.086947 1.895767 4.328722 3.649117 0.000000 4.350292 5.614973 3.486707 4.567711 4.229346 3.603205 4.502075 1.579614 3.858746 4.615961 5.124751 4.695937 3.194138 3.628887 6.041702 2.308507 4.158523 3.639112 1.002663 0.000000 3.722229 4.857208 3.724397 2.674513 4.267236 4.552627 4.088092 5.333785 1.866246 0.962499 4.307442 3.591229 5.295169 5.527063 4.784224 4.972358 2.819136 3.264656 4.555986 3.800070 0.000000 2.871127 3.929798 3.092911 1.717617 3.567210 4.018086 3.443967 5.583609 2.250411 1.559558 3.897120 3.365169 4.984132 5.277214 4.325679 4.814511 3.065294 3.613775 4.766400 4.026536 0.979055 0.000000 5.168027 6.157492 5.487132 5.446496 3.793150 3.254722 3.358376 4.760749 4.495061 6.747847 2.898479 3.103350 2.729396 1.772446 3.644561 3.078133 3.797562 3.369589 4.041558 4.598098 5.840060 5.708754 0.000000 5.419681 6.543468 5.607448 5.535706 4.200490 3.646553 3.745795 4.307686 4.023552 6.356338 3.163748 3.053035 3.056311 2.207188 3.950188 3.105102 3.310633 2.696876 3.586559 4.167950 5.469590 5.499327 0.971539 0.000000 4.747089 5.684904 5.292064 4.887661 3.376090 3.100577 2.740345 5.319972 4.076388 6.325812 2.000514 2.338961 3.038158 2.210486 2.685480 3.488762 3.345597 3.161438 4.499807 4.880384 5.456453 5.241636 0.970820 1.540271 0.000000 3.755321 4.952182 2.776915 3.747922 4.200522 3.915310 4.541753 3.085390 3.663845 3.503491 5.342769 4.867052 4.079660 4.650202 6.147359 3.404270 4.293556 4.103089 2.615939 1.618402 2.832848 3.021081 5.639896 5.284128 5.679535 0.000000 3.728797 4.959360 3.045310 3.353692 4.237109 4.138396 4.402098 3.762560 2.924456 2.551714 5.009675 4.416361 4.502923 4.946037 5.736084 3.919823 3.684882 3.643989 3.159861 2.222590 1.903147 2.259825 5.688824 5.283978 5.597472 0.973663 0.000000 2.960480 4.074143 1.844796 3.184872 3.576732 3.372840 4.075393 3.525038 3.953726 3.716168 5.133320 4.814981 3.759304 4.456504 5.909942 3.251636 4.556654 4.485288 3.018512 2.123673 3.022217 2.889793 5.623763 5.431695 5.596692 0.972065 1.532963 0.000000 5.735980 7.042011 5.607442 5.598323 4.933993 4.392808 4.576675 3.394465 3.279665 5.430338 4.110259 3.531339 3.828874 3.368106 4.927473 3.364885 2.816881 1.858379 2.721627 3.193040 4.624675 4.985095 2.880791 1.958958 3.236031 4.326142 4.247367 4.805507 0.000000 6.671508 7.988275 6.486184 6.485318 5.895799 5.336944 5.527549 3.730831 3.909036 5.988951 4.961527 4.339973 4.678425 4.194535 5.724222 4.156309 3.452623 2.487081 3.251812 3.773068 5.261937 5.735996 3.581621 2.618264 4.005476 4.946418 4.862399 5.535691 0.962119 0.000000 5.405286 6.721248 5.058742 5.420773 4.711432 4.053931 4.552933 2.415279 3.510651 5.342890 4.445852 3.931711 3.357539 3.114728 5.342169 2.699925 3.277786 2.384788 1.752133 2.310297 4.498555 4.837507 3.170205 2.394893 3.615366 3.624759 3.730298 4.122435 0.985419 1.566734 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3076,-.4345,-.318;-3.4973,-1.0578,-.5446;-2.089,.6513,-1.1851;-2.2088,.0047,1.0372;-1.156,-1.4048,-.5313;-.4359,-1.1764,-1.2474;-.6857,-1.7127,.2919;2.1934,2.1226,-2.4694;.7554,.889,2.3064;-1.1097,2.5433,2.6902;.3939,-2.1296,1.4802;.7315,-1.286,1.8995;.7473,-.9925,-2.1153;1.4669,-1.5042,-1.6747;.1,-2.7105,2.1889;1.0769,-.0758,-2.147;1.3916,.1515,2.3202;2.108,.3841,1.7009;1.8667,1.597,-1.7322;1.0832,2.0894,-1.3462;-.7124,2.0006,2.0017;-1.3794,1.3304,1.7477;2.5578,-2.1722,-.4479;3.0237,-1.3875,-.1145;1.9586,-2.4314,.2707;-.274,2.6983,-.7087;-.3337,2.6752,.2629;-1.0119,2.1379,-1.0025;3.3175,.5054,.2953;4.187,.8929,.4344;2.9076,.9786,-.4657; 0.5440301 0.3733162 0.3508996 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.78D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99687674673 -1012.99687675 1 1.009875798851e+03 -4.588527981690e+03 1.472256246739e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT93S Thu Sep 29 22:37:13 2022 -24.65740 -24.65205 -24.63158 -19.17210 -19.16895 -19.16465 -19.16034 -19.15856 -19.14015 -19.13677 -19.13508 -19.12854 -6.87024 -1.20738 -1.16773 -1.15609 -1.07357 -1.06041 -1.05703 -1.04854 -1.04452 -1.02864 -1.02541 -1.02187 -1.01229 -0.60371 -0.59439 -0.58271 -0.58225 -0.57349 -0.57186 -0.55589 -0.55386 -0.54486 -0.54010 -0.53073 -0.50765 -0.50348 -0.46911 -0.45718 -0.44519 -0.43882 -0.42900 -0.42743 -0.41676 -0.41502 -0.40618 -0.40011 -0.39463 -0.39269 -0.38230 -0.36985 -0.36706 -0.36188 -0.36124 -0.35668 -0.35566 -0.34013 -0.33791 -0.33659 -0.32076 -0.02604 -0.00011 0.00752 0.02129 0.04290 0.05176 0.06052 0.06552 0.07668 0.08482 0.08736 0.09703 0.09922 0.11314 0.11908 0.12538 0.13325 0.13654 0.14715 0.14902 0.16191 0.16399 0.16865 0.17840 0.18395 0.18720 0.18837 0.19241 0.19631 0.20536 0.20942 0.21507 0.21699 0.22283 0.22689 0.23105 0.23379 0.24070 0.24250 0.24890 0.24958 0.25952 0.26221 0.26525 0.27120 0.27418 0.27929 0.28438 0.28759 0.29245 0.30047 0.30531 0.31433 0.32028 0.32762 0.34015 0.34555 0.35481 0.36541 0.37144 0.37993 0.38645 0.40540 0.41214 0.42015 0.42479 0.43265 0.44537 0.44738 0.47818 0.48487 0.49157 0.49904 0.50795 0.52295 0.52698 0.53242 0.54261 0.55288 0.55548 0.55625 0.56373 0.56751 0.59281 0.59884 0.60705 0.60879 0.61925 0.62601 0.63426 0.64728 0.65129 0.67815 0.68262 0.69677 0.79490 0.91533 0.92695 0.93525 0.95333 0.95480 0.96488 0.97198 0.97919 0.98818 1.00041 1.00819 1.01322 1.02337 1.03172 1.03351 1.04156 1.04761 1.05082 1.06220 1.07041 1.07294 1.07886 1.08394 1.09696 1.10537 1.12646 1.13844 1.15331 1.17297 1.23585 1.24619 1.25742 1.26287 1.27317 1.27719 1.28908 1.30038 1.30706 1.31545 1.32371 1.32685 1.34345 1.35157 1.35868 1.36618 1.37890 1.38578 1.39446 1.40029 1.40425 1.42119 1.42583 1.43243 1.44080 1.45200 1.45647 1.46397 1.48661 1.49016 1.49649 1.50252 1.51901 1.53162 1.54023 1.54483 1.55182 1.57504 1.58508 1.60106 1.62592 1.63672 1.66509 1.67741 1.69067 1.70429 1.70952 1.73100 1.74188 1.76145 1.76754 1.78261 1.79613 1.80264 1.83041 1.86750 1.96624 1.99302 2.00700 2.01371 2.01437 2.04607 2.04911 2.12096 2.14668 2.19523 2.21241 2.23211 2.23622 2.25409 2.26661 2.27771 2.29027 2.29382 2.30685 2.33671 2.34917 2.36654 2.39677 2.41072 2.45111 2.49010 2.50928 2.53457 2.53932 2.59818 2.62121 2.64022 2.65327 2.66448 2.68953 2.70108 2.72410 2.76025 2.78161 2.78872 2.81240 2.87287 2.88570 3.04189 3.05200 3.06893 3.07971 3.09601 3.09981 3.11028 3.11735 3.12636 3.13448 3.14710 3.16788 3.17395 3.18004 3.19257 3.20728 3.21394 3.26678 3.27387 3.28505 3.28814 3.30369 3.31597 3.33008 3.33902 3.34296 3.47208 3.64111 3.66308 3.67242 3.69089 3.69979 3.71859 3.73482 3.74332 3.76618 3.78895 3.80035 3.81033 3.82388 3.83153 3.83863 3.87077 3.88346 3.88869 3.89012 3.89849 3.90026 3.91570 3.91811 3.92932 3.94169 3.97227 3.99059 4.09133 4.24225 4.26383 4.37627 4.65331 4.65850 4.98073 4.98459 4.99696 5.00031 5.00434 5.01387 5.03392 5.04384 5.08353 5.34871 5.35980 5.37306 5.39667 5.42850 5.45161 5.46115 5.48454 5.53857 5.63079 5.63996 5.64791 5.66100 5.66468 5.68095 5.69198 5.73627 5.76386 6.32700 6.34504 6.36047 6.39026 6.41421 6.47109 6.47489 6.62602 6.66915 14.55617 49.86971 49.88112 49.88820 49.89791 49.91777 49.92147 49.92918 49.93047 49.95780 66.82676 66.83521 66.86071 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.065634 -0.250261 -0.473451 -0.481093 -0.912197 0.547681 0.495455 0.311326 0.370093 0.306859 -0.766392 0.414161 -0.680365 0.370425 0.311545 0.357172 -0.675505 0.360275 -0.781654 0.443675 -0.686130 0.317053 -0.605361 0.330754 0.315248 -0.639592 0.348490 0.311851 -0.727057 0.312043 0.389316 -0.00000 5.2307 3.6461 3.3505 7.2028 -85.7471 -77.1960 -76.4253 6.0992 -9.5797 -5.5173 -5.9576 2.5934 3.3642 6.0992 -9.5797 -5.5173 102.5233 1.4980 12.0506 -8.5858 63.1509 9.2041 -8.0768 26.2945 39.3729 -23.3016 -1877.2401 -1203.3418 -953.7113 96.7949 -16.8334 57.6793 -21.6348 -101.4207 -42.7046 -545.5207 -479.3237 -246.4617 -28.3268 -42.9981 14.1837 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-040 LAMSABHI 29-Sep-2022 0 Wavefunction 9Agua-BF3 CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9968767 RMSD=1.445e-09 Dipole=1.2647033,1.7905959,1.7957231 Quadrupole=2.7526096,-5.3554929,2.6028833,-6.7658643,-5.0718177,3.1456462 PG=C01 [X(B1F3H18O9)] 0 -0.3391692181 -2.1605760535 -0.762096009 0 -0.5470272009 -3.2380191307 -1.5689417007 0 -1.2614962758 -2.0891274954 0.2975886577 0 0.9910936631 -2.1577100388 -0.2429902794 0 -0.4838784266 -0.8720177659 -1.5570072983 0 -1.2018565112 -0.1793397915 -1.2601028619 0 0.361122632 -0.3784713599 -1.7470012755 0 -2.5678411206 1.950124798 2.3300996757 0 2.2489721433 0.6123591116 1.1440879777 0 2.5169508344 -1.4877603947 2.515282831 0 1.5845363412 0.7260187215 -1.9333909783 0 1.9614887325 0.9240239684 -1.0278239631 0 -2.0627843016 0.9811011972 -0.9450197382 0 -1.5854351779 1.7597641098 -1.3183881148 0 2.3200596041 0.5076044535 -2.5142822204 0 -2.1402832277 1.1698855475 0.0081032817 0 2.3115231057 1.3516594177 0.5128484517 0 1.6899260008 2.0379869815 0.8184564988 0 -1.8073856396 1.6904628687 1.8003400358 0 -1.4592410717 0.8338683644 2.1881215314 0 1.8645178755 -0.9989236209 2.0036438959 0 1.6388522861 -1.5521402492 1.228030771 0 -0.3095472924 2.9122562624 -1.7490109669 0 -0.0135540014 3.2478801035 -0.8866698694 0 0.4141585038 2.3436588845 -2.0579423734 0 -0.8739560623 -0.6126654351 2.617314393 0 0.0965379088 -0.6888648639 2.6361615118 0 -1.146386175 -1.2516011088 1.9372752533 0 0.2958135985 3.2452442201 1.0477036979 0 0.4250075922 4.0435752771 1.5689028393 0 -0.4952850571 2.785214659 1.4131970273 Gaussian 16 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3392,-2.1606,-.7621;-.547,-3.238,-1.5689;-1.2615,-2.0891,.2976;.9911,-2.1577,-.243;-.4839,-.872,-1.557;-1.2019,-.1793,-1.2601;.3611,-.3785,-1.747;-2.5678,1.9501,2.3301;2.249,.6124,1.1441;2.517,-1.4878,2.5153;1.5845,.726,-1.9334;1.9615,.924,-1.0278;-2.0628,.9811,-.945;-1.5854,1.7598,-1.3184;2.3201,.5076,-2.5143;-2.1403,1.1699,.0081;2.3115,1.3517,.5128;1.6899,2.038,.8185;-1.8074,1.6905,1.8003;-1.4592,.8339,2.1881;1.8645,-.9989,2.0036;1.6389,-1.5521,1.228;-.3095,2.9123,-1.749;-.0136,3.2479,-.8867;.4142,2.3437,-2.0579;-.874,-.6127,2.6173;.0965,-.6889,2.6362;-1.1464,-1.2516,1.9373;.2958,3.2452,1.0477;.425,4.0436,1.5689;-.4953,2.7852,1.4132; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF31 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1093.4328831070 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0338237540 0.000000 1.362016 0.000000 1.406671 2.305288 0.000000 1.427963 2.300224 2.317561 0.000000 1.520923 2.366874 2.350653 2.356945 0.000000 2.217552 3.143199 2.465208 3.123699 1.040888 0.000000 2.153217 3.005571 3.120831 2.413421 0.996851 1.649129 0.000000 5.605936 6.797283 4.706718 6.013411 5.236124 4.392048 5.533890 0.000000 4.245136 5.477550 4.509765 3.343580 4.119194 4.279619 3.592230 5.137892 0.000000 4.399013 5.397431 4.422270 3.222599 5.095848 5.458482 4.903589 6.140721 2.522398 0.000000 3.661285 4.515527 4.582818 3.394926 2.640781 3.006156 1.658729 6.076021 3.150440 5.055780 0.000000 3.857252 4.889587 4.606890 3.324863 3.079874 3.358291 2.185150 5.730913 2.212913 4.321903 1.000675 0.000000 3.588098 4.526342 3.407703 4.435217 2.510283 1.478884 2.892566 3.452607 4.805370 6.248435 3.787465 4.025530 0.000000 4.151109 5.110666 4.186918 4.810570 2.862978 1.977537 2.923157 3.783229 4.699256 6.486372 3.390513 3.655620 0.986703 0.000000 4.154617 4.810775 5.241868 3.745506 3.268302 3.801151 2.282824 7.031392 3.660560 5.414496 0.962359 1.584783 4.679327 4.272114 0.000000 3.863831 4.945216 3.387807 4.576184 3.059839 2.075910 3.425614 2.486613 4.568026 5.919363 4.223825 4.237703 0.974725 1.554153 5.166788 0.000000 4.581206 5.793989 4.965060 3.824984 4.128355 4.222695 3.450266 5.241065 0.974136 3.480553 2.627551 1.636786 4.625717 4.325073 3.142614 4.484015 0.000000 4.923749 6.208049 5.100517 4.383938 4.340090 4.195158 3.766505 4.519001 1.565562 3.999260 3.050415 2.173341 4.278982 3.920651 3.721060 4.010084 0.975102 0.000000 4.853065 6.101680 4.103847 5.178332 4.426032 3.637188 4.643980 0.962477 4.248178 5.414068 5.135760 4.773924 2.847002 3.127384 6.086947 1.895767 4.328722 3.649117 0.000000 4.350292 5.614973 3.486707 4.567711 4.229346 3.603205 4.502075 1.579614 3.858746 4.615961 5.124751 4.695937 3.194138 3.628887 6.041702 2.308507 4.158523 3.639112 1.002663 0.000000 3.722229 4.857208 3.724397 2.674513 4.267236 4.552627 4.088092 5.333785 1.866246 0.962499 4.307442 3.591229 5.295169 5.527063 4.784224 4.972358 2.819136 3.264656 4.555986 3.800070 0.000000 2.871127 3.929798 3.092911 1.717617 3.567210 4.018086 3.443967 5.583609 2.250411 1.559558 3.897120 3.365169 4.984132 5.277214 4.325679 4.814511 3.065294 3.613775 4.766400 4.026536 0.979055 0.000000 5.168027 6.157492 5.487132 5.446496 3.793150 3.254722 3.358376 4.760749 4.495061 6.747847 2.898479 3.103350 2.729396 1.772446 3.644561 3.078133 3.797562 3.369589 4.041558 4.598098 5.840060 5.708754 0.000000 5.419681 6.543468 5.607448 5.535706 4.200490 3.646553 3.745795 4.307686 4.023552 6.356338 3.163748 3.053035 3.056311 2.207188 3.950188 3.105102 3.310633 2.696876 3.586559 4.167950 5.469590 5.499327 0.971539 0.000000 4.747089 5.684904 5.292064 4.887661 3.376090 3.100577 2.740345 5.319972 4.076388 6.325812 2.000514 2.338961 3.038158 2.210486 2.685480 3.488762 3.345597 3.161438 4.499807 4.880384 5.456453 5.241636 0.970820 1.540271 0.000000 3.755321 4.952182 2.776915 3.747922 4.200522 3.915310 4.541753 3.085390 3.663845 3.503491 5.342769 4.867052 4.079660 4.650202 6.147359 3.404270 4.293556 4.103089 2.615939 1.618402 2.832848 3.021081 5.639896 5.284128 5.679535 0.000000 3.728797 4.959360 3.045310 3.353692 4.237109 4.138396 4.402098 3.762560 2.924456 2.551714 5.009675 4.416361 4.502923 4.946037 5.736084 3.919823 3.684882 3.643989 3.159861 2.222590 1.903147 2.259825 5.688824 5.283978 5.597472 0.973663 0.000000 2.960480 4.074143 1.844796 3.184872 3.576732 3.372840 4.075393 3.525038 3.953726 3.716168 5.133320 4.814981 3.759304 4.456504 5.909942 3.251636 4.556654 4.485288 3.018512 2.123673 3.022217 2.889793 5.623763 5.431695 5.596692 0.972065 1.532963 0.000000 5.735980 7.042011 5.607442 5.598323 4.933993 4.392808 4.576675 3.394465 3.279665 5.430338 4.110259 3.531339 3.828874 3.368106 4.927473 3.364885 2.816881 1.858379 2.721627 3.193040 4.624675 4.985095 2.880791 1.958958 3.236031 4.326142 4.247367 4.805507 0.000000 6.671508 7.988275 6.486184 6.485318 5.895799 5.336944 5.527549 3.730831 3.909036 5.988951 4.961527 4.339973 4.678425 4.194535 5.724222 4.156309 3.452623 2.487081 3.251812 3.773068 5.261937 5.735996 3.581621 2.618264 4.005476 4.946418 4.862399 5.535691 0.962119 0.000000 5.405286 6.721248 5.058742 5.420773 4.711432 4.053931 4.552933 2.415279 3.510651 5.342890 4.445852 3.931711 3.357539 3.114728 5.342169 2.699925 3.277786 2.384788 1.752133 2.310297 4.498555 4.837507 3.170205 2.394893 3.615366 3.624759 3.730298 4.122435 0.985419 1.566734 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3076,-.4345,-.318;-3.4973,-1.0578,-.5446;-2.089,.6513,-1.1851;-2.2088,.0047,1.0372;-1.156,-1.4048,-.5313;-.4359,-1.1764,-1.2474;-.6857,-1.7127,.2919;2.1934,2.1226,-2.4694;.7554,.889,2.3064;-1.1097,2.5433,2.6902;.3939,-2.1296,1.4802;.7315,-1.286,1.8995;.7473,-.9925,-2.1153;1.4669,-1.5042,-1.6747;.1,-2.7105,2.1889;1.0769,-.0758,-2.147;1.3916,.1515,2.3202;2.108,.3841,1.7009;1.8667,1.597,-1.7322;1.0832,2.0894,-1.3462;-.7124,2.0006,2.0017;-1.3794,1.3304,1.7477;2.5578,-2.1722,-.4479;3.0237,-1.3875,-.1145;1.9586,-2.4314,.2707;-.274,2.6983,-.7087;-.3337,2.6752,.2629;-1.0119,2.1379,-1.0025;3.3175,.5054,.2953;4.187,.8929,.4344;2.9076,.9786,-.4657; 0.5440301 0.3733162 0.3508996 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.78D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99687674673 -1012.99687675 1 1.009875798851e+03 -4.588527981690e+03 1.472256246739e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.2932 170.00 0.0193 0.000 61 62 0.69032 -1012.72885805 2 Singlet-A 7.6199 162.71 0.0384 0.000 58 62 0.13144 59 62 -0.25306 60 62 0.63543 3 Singlet-A 7.7036 160.94 0.0502 0.000 58 62 0.34490 59 62 0.57596 60 62 0.15946 4 Singlet-A 7.7863 159.23 0.0069 0.000 58 62 0.58257 59 62 -0.28467 60 62 -0.23159 5 Singlet-A 8.0260 154.48 0.0183 0.000 54 65 0.10149 56 62 0.58546 56 63 -0.20423 57 62 -0.21517 61 63 0.13990 6 Singlet-A 8.0970 153.12 0.0055 0.000 56 62 -0.10908 57 62 0.15463 61 63 0.62174 61 64 0.24287 7 Singlet-A 8.1466 152.19 0.0246 0.000 55 62 -0.12190 56 62 0.23087 57 62 0.58307 57 64 0.20203 61 63 -0.12048 8 Singlet-A 8.1651 151.85 0.0474 0.000 54 62 -0.19897 54 63 0.16061 55 62 0.59568 55 63 0.12206 55 64 -0.11835 56 62 0.10965 9 Singlet-A 8.2024 151.16 0.0717 0.000 53 62 -0.11863 54 62 0.59382 54 63 -0.11812 55 62 0.18046 55 63 0.17431 56 65 0.10278 10 Singlet-A 8.2720 149.88 0.0096 0.000 61 62 -0.12209 61 63 -0.24040 61 64 0.63510 11 Singlet-A 8.4175 147.29 0.0025 0.000 58 63 0.11903 59 63 -0.26659 60 63 0.62858 12 Singlet-A 8.4690 146.40 0.0138 0.000 53 62 -0.12801 58 63 0.32545 59 63 0.55575 60 63 0.16677 61 65 0.10996 13 Singlet-A 8.5244 145.45 0.0097 0.000 53 62 0.41158 58 63 0.45498 59 64 -0.12916 61 65 -0.24191 14 Singlet-A 8.5815 144.48 0.0175 0.000 53 62 0.10227 58 64 0.16830 59 64 -0.16432 60 64 0.61345 61 65 0.11149 15 Singlet-A 8.6199 143.83 0.0127 0.000 53 62 0.44148 58 63 -0.13080 60 64 -0.16203 61 65 0.44533 16 Singlet-A 8.6571 143.22 0.0054 0.000 53 62 -0.22211 58 63 0.30799 58 64 0.10298 59 63 -0.26187 59 64 -0.15820 60 63 -0.19447 61 65 0.44058 17 Singlet-A 8.7060 142.41 0.0027 0.000 52 62 0.66970 52 63 0.10839 18 Singlet-A 8.7535 141.64 0.0015 0.000 58 63 0.17458 58 64 -0.15021 59 64 0.58493 60 63 -0.10083 60 64 0.23605 19 Singlet-A 8.8061 140.79 0.0121 0.000 58 64 0.60924 58 65 0.12306 59 64 0.18815 59 65 0.15515 60 64 -0.12924 20 Singlet-A 8.8317 140.39 0.0153 0.000 51 62 -0.29411 53 62 0.10549 56 62 -0.13189 56 64 0.15506 57 62 -0.16898 57 63 0.35446 57 64 0.38598 PT6735.100S Thu Sep 29 22:51:30 2022 -24.65740 -24.65205 -24.63158 -19.17210 -19.16895 -19.16465 -19.16034 -19.15856 -19.14015 -19.13677 -19.13508 -19.12854 -6.87024 -1.20738 -1.16773 -1.15609 -1.07357 -1.06041 -1.05703 -1.04854 -1.04452 -1.02864 -1.02541 -1.02187 -1.01229 -0.60371 -0.59439 -0.58271 -0.58225 -0.57349 -0.57186 -0.55589 -0.55386 -0.54486 -0.54010 -0.53073 -0.50765 -0.50348 -0.46911 -0.45718 -0.44519 -0.43882 -0.42900 -0.42743 -0.41676 -0.41502 -0.40618 -0.40011 -0.39463 -0.39269 -0.38230 -0.36985 -0.36706 -0.36188 -0.36124 -0.35668 -0.35566 -0.34013 -0.33791 -0.33659 -0.32076 -0.02604 -0.00011 0.00752 0.02129 0.04290 0.05176 0.06052 0.06552 0.07668 0.08482 0.08736 0.09703 0.09922 0.11314 0.11908 0.12538 0.13325 0.13654 0.14715 0.14902 0.16191 0.16399 0.16865 0.17840 0.18395 0.18720 0.18837 0.19241 0.19631 0.20536 0.20942 0.21507 0.21699 0.22283 0.22689 0.23105 0.23379 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1.57504 1.58508 1.60106 1.62592 1.63672 1.66509 1.67741 1.69067 1.70429 1.70952 1.73100 1.74188 1.76145 1.76754 1.78261 1.79613 1.80264 1.83041 1.86750 1.96624 1.99302 2.00700 2.01371 2.01437 2.04607 2.04911 2.12096 2.14668 2.19523 2.21241 2.23211 2.23622 2.25409 2.26661 2.27771 2.29027 2.29382 2.30685 2.33671 2.34917 2.36654 2.39677 2.41072 2.45111 2.49010 2.50928 2.53457 2.53932 2.59818 2.62121 2.64022 2.65327 2.66448 2.68953 2.70108 2.72410 2.76025 2.78161 2.78872 2.81240 2.87287 2.88570 3.04189 3.05200 3.06893 3.07971 3.09601 3.09981 3.11028 3.11735 3.12636 3.13448 3.14710 3.16788 3.17395 3.18004 3.19257 3.20728 3.21394 3.26678 3.27387 3.28505 3.28814 3.30369 3.31597 3.33008 3.33902 3.34296 3.47208 3.64111 3.66308 3.67242 3.69089 3.69979 3.71859 3.73482 3.74332 3.76618 3.78895 3.80035 3.81033 3.82388 3.83153 3.83863 3.87077 3.88346 3.88869 3.89012 3.89849 3.90026 3.91570 3.91811 3.92932 3.94169 3.97227 3.99059 4.09133 4.24225 4.26383 4.37627 4.65331 4.65850 4.98073 4.98459 4.99696 5.00031 5.00434 5.01387 5.03392 5.04384 5.08353 5.34871 5.35980 5.37306 5.39667 5.42850 5.45161 5.46115 5.48454 5.53857 5.63079 5.63996 5.64791 5.66100 5.66468 5.68095 5.69198 5.73627 5.76386 6.32700 6.34504 6.36047 6.39026 6.41421 6.47109 6.47489 6.62602 6.66915 14.55617 49.86971 49.88112 49.88820 49.89791 49.91777 49.92147 49.92918 49.93047 49.95780 66.82676 66.83521 66.86071 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.065634 -0.250261 -0.473451 -0.481093 -0.912197 0.547681 0.495455 0.311326 0.370093 0.306859 -0.766392 0.414161 -0.680365 0.370425 0.311545 0.357172 -0.675505 0.360275 -0.781654 0.443675 -0.686130 0.317053 -0.605361 0.330754 0.315248 -0.639592 0.348490 0.311851 -0.727057 0.312043 0.389316 -0.00000 5.2307 3.6461 3.3505 7.2028 -85.7471 -77.1960 -76.4253 6.0992 -9.5797 -5.5173 -5.9576 2.5934 3.3642 6.0992 -9.5797 -5.5173 102.5233 1.4980 12.0506 -8.5858 63.1509 9.2041 -8.0768 26.2945 39.3729 -23.3016 -1877.2401 -1203.3418 -953.7113 96.7949 -16.8334 57.6793 -21.6348 -101.4207 -42.7046 -545.5207 -479.3237 -246.4617 -28.3268 -42.9981 14.1837 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-040 LAMSABHI 29-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9968767 RMSD=1.445e-09 PG=C01 [X(B1F3H18O9)] 0 -0.3391692181 -2.1605760535 -0.762096009 0 -0.5470272009 -3.2380191307 -1.5689417007 0 -1.2614962758 -2.0891274954 0.2975886577 0 0.9910936631 -2.1577100388 -0.2429902794 0 -0.4838784266 -0.8720177659 -1.5570072983 0 -1.2018565112 -0.1793397915 -1.2601028619 0 0.361122632 -0.3784713599 -1.7470012755 0 -2.5678411206 1.950124798 2.3300996757 0 2.2489721433 0.6123591116 1.1440879777 0 2.5169508344 -1.4877603947 2.515282831 0 1.5845363412 0.7260187215 -1.9333909783 0 1.9614887325 0.9240239684 -1.0278239631 0 -2.0627843016 0.9811011972 -0.9450197382 0 -1.5854351779 1.7597641098 -1.3183881148 0 2.3200596041 0.5076044535 -2.5142822204 0 -2.1402832277 1.1698855475 0.0081032817 0 2.3115231057 1.3516594177 0.5128484517 0 1.6899260008 2.0379869815 0.8184564988 0 -1.8073856396 1.6904628687 1.8003400358 0 -1.4592410717 0.8338683644 2.1881215314 0 1.8645178755 -0.9989236209 2.0036438959 0 1.6388522861 -1.5521402492 1.228030771 0 -0.3095472924 2.9122562624 -1.7490109669 0 -0.0135540014 3.2478801035 -0.8866698694 0 0.4141585038 2.3436588845 -2.0579423734 0 -0.8739560623 -0.6126654351 2.617314393 0 0.0965379088 -0.6888648639 2.6361615118 0 -1.146386175 -1.2516011088 1.9372752533 0 0.2958135985 3.2452442201 1.0477036979 0 0.4250075922 4.0435752771 1.5689028393 0 -0.4952850571 2.785214659 1.4131970273 Gaussian 16 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3392,-2.1606,-.7621;-.547,-3.238,-1.5689;-1.2615,-2.0891,.2976;.9911,-2.1577,-.243;-.4839,-.872,-1.557;-1.2019,-.1793,-1.2601;.3611,-.3785,-1.747;-2.5678,1.9501,2.3301;2.249,.6124,1.1441;2.517,-1.4878,2.5153;1.5845,.726,-1.9334;1.9615,.924,-1.0278;-2.0628,.9811,-.945;-1.5854,1.7598,-1.3184;2.3201,.5076,-2.5143;-2.1403,1.1699,.0081;2.3115,1.3517,.5128;1.6899,2.038,.8185;-1.8074,1.6905,1.8003;-1.4592,.8339,2.1881;1.8645,-.9989,2.0036;1.6389,-1.5521,1.228;-.3095,2.9123,-1.749;-.0136,3.2479,-.8867;.4142,2.3437,-2.0579;-.874,-.6127,2.6173;.0965,-.6889,2.6362;-1.1464,-1.2516,1.9373;.2958,3.2452,1.0477;.425,4.0436,1.5689;-.4953,2.7852,1.4132; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF31 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1093.4328831070 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0338237540 0.000000 1.362016 0.000000 1.406671 2.305288 0.000000 1.427963 2.300224 2.317561 0.000000 1.520923 2.366874 2.350653 2.356945 0.000000 2.217552 3.143199 2.465208 3.123699 1.040888 0.000000 2.153217 3.005571 3.120831 2.413421 0.996851 1.649129 0.000000 5.605936 6.797283 4.706718 6.013411 5.236124 4.392048 5.533890 0.000000 4.245136 5.477550 4.509765 3.343580 4.119194 4.279619 3.592230 5.137892 0.000000 4.399013 5.397431 4.422270 3.222599 5.095848 5.458482 4.903589 6.140721 2.522398 0.000000 3.661285 4.515527 4.582818 3.394926 2.640781 3.006156 1.658729 6.076021 3.150440 5.055780 0.000000 3.857252 4.889587 4.606890 3.324863 3.079874 3.358291 2.185150 5.730913 2.212913 4.321903 1.000675 0.000000 3.588098 4.526342 3.407703 4.435217 2.510283 1.478884 2.892566 3.452607 4.805370 6.248435 3.787465 4.025530 0.000000 4.151109 5.110666 4.186918 4.810570 2.862978 1.977537 2.923157 3.783229 4.699256 6.486372 3.390513 3.655620 0.986703 0.000000 4.154617 4.810775 5.241868 3.745506 3.268302 3.801151 2.282824 7.031392 3.660560 5.414496 0.962359 1.584783 4.679327 4.272114 0.000000 3.863831 4.945216 3.387807 4.576184 3.059839 2.075910 3.425614 2.486613 4.568026 5.919363 4.223825 4.237703 0.974725 1.554153 5.166788 0.000000 4.581206 5.793989 4.965060 3.824984 4.128355 4.222695 3.450266 5.241065 0.974136 3.480553 2.627551 1.636786 4.625717 4.325073 3.142614 4.484015 0.000000 4.923749 6.208049 5.100517 4.383938 4.340090 4.195158 3.766505 4.519001 1.565562 3.999260 3.050415 2.173341 4.278982 3.920651 3.721060 4.010084 0.975102 0.000000 4.853065 6.101680 4.103847 5.178332 4.426032 3.637188 4.643980 0.962477 4.248178 5.414068 5.135760 4.773924 2.847002 3.127384 6.086947 1.895767 4.328722 3.649117 0.000000 4.350292 5.614973 3.486707 4.567711 4.229346 3.603205 4.502075 1.579614 3.858746 4.615961 5.124751 4.695937 3.194138 3.628887 6.041702 2.308507 4.158523 3.639112 1.002663 0.000000 3.722229 4.857208 3.724397 2.674513 4.267236 4.552627 4.088092 5.333785 1.866246 0.962499 4.307442 3.591229 5.295169 5.527063 4.784224 4.972358 2.819136 3.264656 4.555986 3.800070 0.000000 2.871127 3.929798 3.092911 1.717617 3.567210 4.018086 3.443967 5.583609 2.250411 1.559558 3.897120 3.365169 4.984132 5.277214 4.325679 4.814511 3.065294 3.613775 4.766400 4.026536 0.979055 0.000000 5.168027 6.157492 5.487132 5.446496 3.793150 3.254722 3.358376 4.760749 4.495061 6.747847 2.898479 3.103350 2.729396 1.772446 3.644561 3.078133 3.797562 3.369589 4.041558 4.598098 5.840060 5.708754 0.000000 5.419681 6.543468 5.607448 5.535706 4.200490 3.646553 3.745795 4.307686 4.023552 6.356338 3.163748 3.053035 3.056311 2.207188 3.950188 3.105102 3.310633 2.696876 3.586559 4.167950 5.469590 5.499327 0.971539 0.000000 4.747089 5.684904 5.292064 4.887661 3.376090 3.100577 2.740345 5.319972 4.076388 6.325812 2.000514 2.338961 3.038158 2.210486 2.685480 3.488762 3.345597 3.161438 4.499807 4.880384 5.456453 5.241636 0.970820 1.540271 0.000000 3.755321 4.952182 2.776915 3.747922 4.200522 3.915310 4.541753 3.085390 3.663845 3.503491 5.342769 4.867052 4.079660 4.650202 6.147359 3.404270 4.293556 4.103089 2.615939 1.618402 2.832848 3.021081 5.639896 5.284128 5.679535 0.000000 3.728797 4.959360 3.045310 3.353692 4.237109 4.138396 4.402098 3.762560 2.924456 2.551714 5.009675 4.416361 4.502923 4.946037 5.736084 3.919823 3.684882 3.643989 3.159861 2.222590 1.903147 2.259825 5.688824 5.283978 5.597472 0.973663 0.000000 2.960480 4.074143 1.844796 3.184872 3.576732 3.372840 4.075393 3.525038 3.953726 3.716168 5.133320 4.814981 3.759304 4.456504 5.909942 3.251636 4.556654 4.485288 3.018512 2.123673 3.022217 2.889793 5.623763 5.431695 5.596692 0.972065 1.532963 0.000000 5.735980 7.042011 5.607442 5.598323 4.933993 4.392808 4.576675 3.394465 3.279665 5.430338 4.110259 3.531339 3.828874 3.368106 4.927473 3.364885 2.816881 1.858379 2.721627 3.193040 4.624675 4.985095 2.880791 1.958958 3.236031 4.326142 4.247367 4.805507 0.000000 6.671508 7.988275 6.486184 6.485318 5.895799 5.336944 5.527549 3.730831 3.909036 5.988951 4.961527 4.339973 4.678425 4.194535 5.724222 4.156309 3.452623 2.487081 3.251812 3.773068 5.261937 5.735996 3.581621 2.618264 4.005476 4.946418 4.862399 5.535691 0.962119 0.000000 5.405286 6.721248 5.058742 5.420773 4.711432 4.053931 4.552933 2.415279 3.510651 5.342890 4.445852 3.931711 3.357539 3.114728 5.342169 2.699925 3.277786 2.384788 1.752133 2.310297 4.498555 4.837507 3.170205 2.394893 3.615366 3.624759 3.730298 4.122435 0.985419 1.566734 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3076,-.4345,-.318;-3.4973,-1.0578,-.5446;-2.089,.6513,-1.1851;-2.2088,.0047,1.0372;-1.156,-1.4048,-.5313;-.4359,-1.1764,-1.2474;-.6857,-1.7127,.2919;2.1934,2.1226,-2.4694;.7554,.889,2.3064;-1.1097,2.5433,2.6902;.3939,-2.1296,1.4802;.7315,-1.286,1.8995;.7473,-.9925,-2.1153;1.4669,-1.5042,-1.6747;.1,-2.7105,2.1889;1.0769,-.0758,-2.147;1.3916,.1515,2.3202;2.108,.3841,1.7009;1.8667,1.597,-1.7322;1.0832,2.0894,-1.3462;-.7124,2.0006,2.0017;-1.3794,1.3304,1.7477;2.5578,-2.1722,-.4479;3.0237,-1.3875,-.1145;1.9586,-2.4314,.2707;-.274,2.6983,-.7087;-.3337,2.6752,.2629;-1.0119,2.1379,-1.0025;3.3175,.5054,.2953;4.187,.8929,.4344;2.9076,.9786,-.4657; 0.5440301 0.3733162 0.3508996 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 4.19D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00417908265 -1013.04656877953 -0.042389696879 -1013.04679078360 -0.000222004075 -1013.04706637991 -0.000275596312 -1013.04708450536 -0.000018125445 -1013.04708569451 -0.000001189151 -1013.04708578597 -0.000000091463 -1013.04708579904 -0.000000013068 -1013.04708579917 -0.000000000135 -1013.04708579923 -0.000000000058 -1013.04708580 10 1.009727348146e+03 -4.588778242822e+03 1.472604749523e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT3120.200S Thu Sep 29 22:58:00 2022 -24.65392 -24.64885 -24.62973 -19.16916 -19.16596 -19.16261 -19.15809 -19.15651 -19.13831 -19.13541 -19.13423 -19.12851 -6.85873 -1.20230 -1.16325 -1.15232 -1.07010 -1.05707 -1.05359 -1.04572 -1.04157 -1.02638 -1.02250 -1.01921 -1.01032 -0.59908 -0.59074 -0.57965 -0.57839 -0.57052 -0.56877 -0.55303 -0.55089 -0.54261 -0.53847 -0.52673 -0.50364 -0.49984 -0.46736 -0.45525 -0.44323 -0.43662 -0.42748 -0.42542 -0.41449 -0.41411 -0.40512 -0.39856 -0.39303 -0.39148 -0.38124 -0.36851 -0.36583 -0.36034 -0.35899 -0.35508 -0.35435 -0.33917 -0.33696 -0.33586 -0.32115 -0.02549 -0.00005 0.00716 0.02092 0.04234 0.05122 0.05987 0.06503 0.07620 0.08410 0.08689 0.09667 0.09953 0.11174 0.11846 0.12433 0.13258 0.13591 0.14539 0.14718 0.15957 0.16134 0.16729 0.17516 0.17945 0.18391 0.18570 0.18969 0.19296 0.20236 0.20541 0.20938 0.21406 0.21768 0.22210 0.22946 0.23173 0.23568 0.23898 0.24308 0.24692 0.25436 0.25736 0.26261 0.26695 0.26918 0.27224 0.27861 0.28119 0.28504 0.28840 0.29885 0.29988 0.31044 0.31410 0.32802 0.33457 0.34623 0.34762 0.35836 0.36465 0.37244 0.38804 0.39415 0.39877 0.41472 0.41803 0.42044 0.43000 0.44453 0.44866 0.45679 0.45893 0.47092 0.47127 0.47669 0.48199 0.48788 0.50484 0.50788 0.51051 0.51832 0.52573 0.52829 0.53706 0.53826 0.55368 0.56087 0.56647 0.57857 0.58136 0.59168 0.60208 0.60465 0.60929 0.61998 0.63724 0.64203 0.64928 0.65524 0.66525 0.66780 0.68015 0.68270 0.69881 0.70144 0.70818 0.71937 0.74140 0.75950 0.76119 0.76875 0.77446 0.77862 0.79812 0.80486 0.81597 0.82320 0.82613 0.83717 0.85346 0.86327 0.87160 0.87290 0.88390 0.88901 0.89314 0.89904 0.91224 0.91515 0.91648 0.92118 0.93223 0.94273 0.95176 0.95663 0.96281 0.96896 0.97481 0.98348 0.99113 0.99557 1.00083 1.00859 1.01333 1.02520 1.02877 1.03288 1.04262 1.04686 1.05139 1.05835 1.06698 1.06969 1.07706 1.08619 1.08989 1.09250 1.10150 1.11127 1.11980 1.12660 1.13574 1.13896 1.15465 1.16376 1.17160 1.18555 1.19156 1.19932 1.20302 1.20586 1.21970 1.22262 1.22606 1.22919 1.24053 1.25126 1.26187 1.26983 1.27541 1.29157 1.29499 1.29888 1.31444 1.31953 1.32220 1.33770 1.34115 1.35467 1.35719 1.36434 1.36718 1.37250 1.38281 1.39027 1.39933 1.40187 1.41432 1.42508 1.43319 1.43508 1.44068 1.44999 1.45954 1.46348 1.47253 1.47920 1.48814 1.49736 1.50983 1.52262 1.52978 1.54546 1.54629 1.54963 1.56608 1.57297 1.57963 1.59178 1.61041 1.62636 1.63110 1.65842 1.67045 1.67744 1.68280 1.69379 1.70650 1.71761 1.72666 1.73595 1.76027 1.78091 1.80075 1.80676 1.82066 1.82985 1.85936 1.88347 1.90511 1.93562 1.95358 1.96550 1.97262 1.99406 2.02167 2.02610 2.03984 2.05098 2.06787 2.10396 2.12136 2.13050 2.14836 2.15415 2.17956 2.20020 2.21171 2.22600 2.24095 2.26446 2.27023 2.29740 2.35559 2.37976 2.40060 2.46711 2.51284 2.58029 2.60333 2.65207 2.68164 2.69302 2.69649 2.72555 2.72737 2.75714 2.75774 2.76816 2.78664 2.79555 2.80952 2.81342 2.83173 2.86558 2.88794 2.92564 2.94683 2.97530 2.99240 2.99695 3.06664 3.12969 3.14451 3.15052 3.15968 3.16725 3.19073 3.19558 3.21409 3.22289 3.24600 3.25603 3.27104 3.29064 3.30825 3.32536 3.32814 3.33703 3.34156 3.35872 3.37069 3.37939 3.39423 3.39924 3.41150 3.41223 3.42729 3.42993 3.43210 3.44230 3.45602 3.45867 3.46433 3.48123 3.49021 3.49559 3.50912 3.51580 3.51938 3.52320 3.53458 3.54401 3.55427 3.57220 3.58733 3.60069 3.64662 3.65592 3.76679 3.77429 3.81706 3.82050 3.83385 3.84576 3.89733 3.93289 3.95068 3.98691 4.00833 4.01149 4.03236 4.05488 4.09401 4.10106 4.11914 4.14336 4.15403 4.16732 4.17985 4.19285 4.21299 4.21417 4.23323 4.25782 4.28056 4.29326 4.30195 4.31876 4.32595 4.33670 4.34432 4.36200 4.36507 4.38748 4.40718 4.61158 4.62135 4.62456 4.63345 4.64390 4.65819 4.67892 4.68427 4.68885 4.70136 4.71531 4.72551 4.73087 4.73646 4.73761 4.78390 4.78983 4.80116 4.80573 4.81908 4.82749 4.84564 4.85215 4.86626 4.87141 4.87906 4.90879 4.91621 4.94091 4.96602 4.98305 5.01407 5.02783 5.03340 5.06826 5.08676 5.09702 5.11511 5.11949 5.12939 5.13688 5.14371 5.15917 5.17068 5.18104 5.19389 5.19757 5.20240 5.22316 5.22738 5.24158 5.25289 5.25410 5.25776 5.27139 5.27968 5.29208 5.30034 5.31911 5.32221 5.33247 5.34600 5.35066 5.36047 5.37190 5.38434 5.38882 5.39376 5.40369 5.42472 5.43064 5.45225 5.45354 5.45868 5.47486 5.48417 5.50523 5.52328 5.53012 5.53644 5.55293 5.55467 5.55881 5.56722 5.58016 5.58304 5.59667 5.60237 5.61288 5.62732 5.63467 5.65247 5.67172 5.69694 5.70593 5.71227 5.74230 5.74847 5.75444 5.75798 5.77686 5.78943 5.79464 5.82690 5.83056 5.85623 5.86560 5.87117 5.98156 6.10822 6.43003 6.45505 6.50485 6.51602 6.54499 6.58145 6.64846 6.65479 6.65990 6.66863 6.68518 6.71855 6.72662 6.77535 6.78759 6.84192 6.86760 6.88759 6.90156 6.90934 6.92526 6.95642 6.96892 6.97613 6.98832 6.99591 7.00558 7.00998 7.01587 7.01927 7.03265 7.04490 7.06332 7.07455 7.10524 7.11946 7.14876 7.17319 7.18372 7.26069 7.34432 7.36325 7.43677 7.46622 7.48544 7.67793 8.02982 8.04164 14.33220 14.34394 14.35057 14.36488 14.38062 14.38442 14.39384 14.39804 14.40120 14.40634 14.41171 14.41900 14.42439 14.43250 14.43719 14.43826 14.44431 14.44912 14.45769 14.46930 14.47079 14.47590 14.48335 14.48606 14.49988 14.50408 14.59709 14.64403 14.65133 14.65476 14.65977 14.66502 14.68086 14.68879 14.69400 14.76807 14.95620 15.00803 15.01050 15.02844 15.03099 15.05534 15.05642 15.07787 15.08404 16.01409 19.33556 19.35344 19.36603 19.36982 19.38274 19.38551 19.42919 19.44148 19.45032 19.47302 19.52738 19.57841 19.60540 19.64445 19.65572 49.98367 49.99195 50.01922 50.03632 50.04707 50.05493 50.08038 50.08995 50.12692 66.99966 67.06338 67.09915 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.107360 -0.450693 -0.377694 -0.415517 -1.009065 0.684889 0.514688 0.267440 0.366559 0.268354 -0.769535 0.494591 -0.769011 0.388097 0.271570 0.353249 -0.725990 0.370829 -0.799362 0.533503 -0.657487 0.364928 -0.591786 0.310647 0.286430 -0.680994 0.336975 0.328419 -0.698596 0.270596 0.426606 -0.00000 5.2020 3.4160 3.1699 6.9841 -85.1651 -76.2782 -75.6202 5.7379 -9.2694 -5.2207 -6.1439 2.7430 3.4010 5.7379 -9.2694 -5.2207 100.5028 1.1164 11.4949 -7.7426 60.4476 8.6609 -7.4759 25.2424 37.5803 -22.1046 -1868.0459 -1189.6822 -945.6298 91.6650 -16.3356 53.6904 -20.4245 -97.4149 -40.7637 -542.2696 -476.3890 -245.8088 -26.6342 -43.5848 13.5559 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-040 LAMSABHI 29-Sep-2022 0 Single Point 9Agua-BF3 CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0470858 RMSD=2.332e-09 Dipole=1.1985742,1.7945573,1.7009463 Quadrupole=2.7625415,-5.4168589,2.6543174,-6.557472,-4.8263159,2.8572039 PG=C01 [X(B1F3H18O9)] 0 -0.3391692181 -2.1605760535 -0.762096009 0 -0.5470272009 -3.2380191307 -1.5689417007 0 -1.2614962758 -2.0891274954 0.2975886577 0 0.9910936631 -2.1577100388 -0.2429902794 0 -0.4838784266 -0.8720177659 -1.5570072983 0 -1.2018565112 -0.1793397915 -1.2601028619 0 0.361122632 -0.3784713599 -1.7470012755 0 -2.5678411206 1.950124798 2.3300996757 0 2.2489721433 0.6123591116 1.1440879777 0 2.5169508344 -1.4877603947 2.515282831 0 1.5845363412 0.7260187215 -1.9333909783 0 1.9614887325 0.9240239684 -1.0278239631 0 -2.0627843016 0.9811011972 -0.9450197382 0 -1.5854351779 1.7597641098 -1.3183881148 0 2.3200596041 0.5076044535 -2.5142822204 0 -2.1402832277 1.1698855475 0.0081032817 0 2.3115231057 1.3516594177 0.5128484517 0 1.6899260008 2.0379869815 0.8184564988 0 -1.8073856396 1.6904628687 1.8003400358 0 -1.4592410717 0.8338683644 2.1881215314 0 1.8645178755 -0.9989236209 2.0036438959 0 1.6388522861 -1.5521402492 1.228030771 0 -0.3095472924 2.9122562624 -1.7490109669 0 -0.0135540014 3.2478801035 -0.8866698694 0 0.4141585038 2.3436588845 -2.0579423734 0 -0.8739560623 -0.6126654351 2.617314393 0 0.0965379088 -0.6888648639 2.6361615118 0 -1.146386175 -1.2516011088 1.9372752533 0 0.2958135985 3.2452442201 1.0477036979 0 0.4250075922 4.0435752771 1.5689028393 0 -0.4952850571 2.785214659 1.4131970273